Showing metabocard for thiazolidine (MMDBc0033439)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:38 UTC
Update Date2022-08-31 22:36:04 UTC
Metabolite IDMMDBc0033439
Metabolite Identification
Common Namethiazolidine
DescriptionThiazolidines are a class of heterocyclic organic compounds with a 5-membered saturated ring with a thioether group and an amine group in the 1 and 3 positions, respectively. It is a sulfur analogue of oxazolidine. Thiazolidines may be synthesized by a condensation reaction between a thiol and an aldehyde or ketone. The reaction is reversible. Therefore, many thiazolidines are labile towards hydrolysis in aqueous solution. Hydrolysis of the thiazolidine generates the thiol and aldehyde or ketone from which it was synthesized. [Wikipedia ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be258c6b0>

10444
  Mrv0541 02241223112D          

  5  5  0  0  0  0            999 V2000
    1.9049    0.8905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be258c6b0>

HMDB0258978
     RDKit          3D
THIAZOLIDINE
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7051    0.5724    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8661    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.7016   -0.1258 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -0.1530   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.7556   -0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.9092    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    1.1815   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.0647   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.2002    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.2170   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.0557    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.7283   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be258c6b0>

10444
  Mrv0541 02241223112D          

  5  5  0  0  0  0            999 V2000
    1.9049    0.8905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033439

> <DATABASE_NAME>
MIME

> <SMILES>
C1CSCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2

> <INCHI_KEY>
OGYGFUAIIOPWQD-UHFFFAOYSA-N

> <FORMULA>
C3H7NS

> <MOLECULAR_WEIGHT>
89.159

> <EXACT_MASS>
89.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.49288275094878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazolidine

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.07332284233333337

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.602295232751688

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
24.994199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazolidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be258c6b0>

HMDB0258978
     RDKit          3D
THIAZOLIDINE
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7051    0.5724    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8661    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.7016   -0.1258 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -0.1530   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.7556   -0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.9092    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    1.1815   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.0647   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.2002    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.2170   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.0557    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.7283   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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PDB for #<Metabolite:0x0000560be258c6b0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 10444                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       3.556   1.662   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0       4.326  -0.707   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.572   0.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.096   1.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.198   0.000  0.00  0.00           C+0
CONECT    1    4    5                                                       
CONECT    2    3    5                                                       
CONECT    3    2    4                                                       
CONECT    4    1    3                                                       
CONECT    5    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for #<Metabolite:0x0000560be258c6b0>

COMPND    HMDB0258978
HETATM    1  C1  UNL     1      -0.705   0.572   0.200  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.141  -0.866   0.074  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.483  -1.702  -0.126  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.476  -0.153  -0.173  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.454   0.756  -0.636  1.00  0.00           N  
HETATM    6  H1  UNL     1      -0.574   0.909   1.234  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.517   1.182  -0.251  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.809  -1.065  -0.758  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.523  -1.200   1.066  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.263  -0.217  -0.931  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.828   0.056   0.840  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.763   1.728  -0.539  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4
CONECT    4    5   10   11
CONECT    5   12
END
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SMILES for #<Metabolite:0x0000560be258c6b0>

C1CSCN1
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INCHI for #<Metabolite:0x0000560be258c6b0>

InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2
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Synonyms
ValueSource
1-Thia-3-azacyclopentaneChEBI
TetrahydrothiazoleChEBI
Molecular FormulaC3H7NS
Average Mass89.159
Monoisotopic Mass89.029919919
IUPAC Name1,3-thiazolidine
Traditional Namethiazolidine
CAS Registry Number504-78-9
SMILES
C1CSCN1
InChI Identifier
InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2
InChI KeyOGYGFUAIIOPWQD-UHFFFAOYSA-N