Showing metabocard for 4-Isopropyl-2-methylthiazole (MMDBc0033526)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:15 UTC
Update Date2022-08-31 22:36:34 UTC
Metabolite IDMMDBc0033526
Metabolite Identification
Common Name4-Isopropyl-2-methylthiazole
Description4-Isopropyl-2-methylthiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. [PMID: 12358442 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1c49418>


  Mrv0541 05061311372D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be1c49418>

HMDB0040100
     RDKit          3D
2-Methyl-4-(1-methylethyl)thiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.3299    0.5427   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.0900    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.1651   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -0.2779    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.2210    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -1.0380   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.2018   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.8132    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6429    1.9029 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.5783   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.4451   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -0.1897    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -0.6418    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.7599   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -2.1023   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -0.8648   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    1.7391   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7504    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    1.2776   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.2385    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be1c49418>


  Mrv0541 05061311372D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033526

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-5(2)7-4-9-6(3)8-7/h4-5H,1-3H3

> <INCHI_KEY>
SRTOJEUVLKLAGK-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14126459890729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4-(propan-2-yl)-1,3-thiazole

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.1299956213333333

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.294359105504939

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.50000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-2-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be1c49418>

HMDB0040100
     RDKit          3D
2-Methyl-4-(1-methylethyl)thiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.3299    0.5427   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.0900    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.1651   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -0.2779    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.2210    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -1.0380   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.2018   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.8132    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6429    1.9029 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.5783   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.4451   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -0.1897    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -0.6418    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.7599   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -2.1023   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -0.8648   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    1.7391   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7504    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    1.2776   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.2385    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x0000560be1c49418>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    7    9                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x0000560be1c49418>

COMPND    HMDB0040100
HETATM    1  C1  UNL     1       3.330   0.543  -0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.049   0.090   0.374  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.814   0.165  -0.085  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.176  -0.278   0.633  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.629  -0.221   0.160  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.658  -1.038  -1.121  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.936   1.202  -0.212  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.135  -0.813   1.863  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.830  -0.643   1.903  1.00  0.00           S  
HETATM   10  H1  UNL     1       3.565   1.578  -0.065  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.226   0.445  -1.398  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.102  -0.190   0.023  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.288  -0.642   0.911  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.762  -0.760  -1.736  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.535  -2.102  -0.845  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.568  -0.865  -1.709  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.972   1.739  -0.436  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.460   1.750   0.592  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.518   1.278  -1.173  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.550  -1.239   2.615  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    8    8
CONECT    5    6    7   13
CONECT    6   14   15   16
CONECT    7   17   18   19
CONECT    8    9   20
END
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SMILES for #<Metabolite:0x0000560be1c49418>

CC(C)C1=CSC(C)=N1
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INCHI for #<Metabolite:0x0000560be1c49418>

InChI=1S/C7H11NS/c1-5(2)7-4-9-6(3)8-7/h4-5H,1-3H3
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Synonyms
ValueSource
2-Methyl-4-(1-methylethyl)-thiazoleHMDB
2-Methyl-4-(1-methylethyl)thiazole, 9ciHMDB
4-Isopropyl-2-methyl-1,3-thiazoleHMDB
4-Isopropyl-2-methyl-thiazoleHMDB
4-Isopropyl-2-methylthiazoleHMDB
Molecular FormulaC7H11NS
Average Mass141.234
Monoisotopic Mass141.061220047
IUPAC Name2-methyl-4-(propan-2-yl)-1,3-thiazole
Traditional Name4-isopropyl-2-methyl-1,3-thiazole
CAS Registry Number32272-52-9
SMILES
CC(C)C1=CSC(C)=N1
InChI Identifier
InChI=1S/C7H11NS/c1-5(2)7-4-9-6(3)8-7/h4-5H,1-3H3
InChI KeySRTOJEUVLKLAGK-UHFFFAOYSA-N