Showing metabocard for 2,4-Diethylthiazole (MMDBc0033527)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:18 UTC
Update Date2022-08-31 22:36:34 UTC
Metabolite IDMMDBc0033527
Metabolite Identification
Common Name2,4-Diethylthiazole
Description2,4-Diethylthiazole 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:0x0000560be2138b40>


  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
    0.0059   -1.5764    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
   -0.3297   -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    1.1143    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
   -0.0997    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be2138b40>

HMDB0040101
     RDKit          3D
2,4-Diethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8289    0.6613    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.5778   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.3590   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.7006   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.2742   -0.4972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.7794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5500    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    0.9111    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.0557   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.3302    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.3911    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.0036    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.2560   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    1.6056   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -2.2337   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.1851    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.8282   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.3568   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.5142    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0289    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be2138b40>


  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
    0.0059   -1.5764    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
   -0.3297   -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    1.1143    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
   -0.0997    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033527

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=NC(CC)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3

> <INCHI_KEY>
IAEOVWDULPWPSJ-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14348558895172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diethyl-1,3-thiazole

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.2875451899999995

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2567058140087912

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.5524

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be2138b40>

HMDB0040101
     RDKit          3D
2,4-Diethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8289    0.6613    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.5778   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -0.3590   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.7006   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.2742   -0.4972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.7794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5500    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    0.9111    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.0557   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.3302    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.3911    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.0036    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.2560   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    1.6056   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -2.2337   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.1851    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.8282   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.3568   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.5142    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.0289    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x0000560be2138b40>

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       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   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    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    9                                                       
CONECT    6    3    5    8                                                  
CONECT    7    4    8    9                                                  
CONECT    8    6    7                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x0000560be2138b40>

COMPND    HMDB0040101
HETATM    1  C1  UNL     1       2.829   0.661   0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.119   0.578  -0.693  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.938  -0.359  -0.551  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.094  -1.701  -0.796  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.504  -2.274  -0.497  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.237  -0.779  -0.088  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.672  -0.550   0.295  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.850   0.911   0.564  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.238   0.056  -0.201  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.284   1.330   1.319  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.868  -0.391   1.036  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.879   1.004   0.502  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.765   0.256  -1.522  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.777   1.606  -0.939  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.010  -2.234  -1.101  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.922  -1.185   1.169  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.360  -0.828  -0.536  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.676   1.357  -0.038  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.946   1.514   0.369  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.159   1.029   1.636  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6
CONECT    6    7    9    9
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for #<Metabolite:0x0000560be2138b40>

CCC1=NC(CC)=CS1
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INCHI for #<Metabolite:0x0000560be2138b40>

InChI=1S/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3
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Synonyms
ValueSource
2,4-Diethyl-1,3-thiazoleHMDB
Molecular FormulaC7H11NS
Average Mass141.234
Monoisotopic Mass141.061220047
IUPAC Name2,4-diethyl-1,3-thiazole
Traditional Name2,4-diethyl-1,3-thiazole
CAS Registry Number32272-49-4
SMILES
CCC1=NC(CC)=CS1
InChI Identifier
InChI=1S/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3
InChI KeyIAEOVWDULPWPSJ-UHFFFAOYSA-N