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Showing metabocard for 2(3H)-Benzothiazolethione (HMDB0030524)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:25 UTC
Update Date2023-02-21 17:19:37 UTC
HMDB IDHMDB0030524
Secondary Accession Numbers
  • HMDB30524
Metabolite Identification
Common Name2(3H)-Benzothiazolethione
Description2(3H)-Benzothiazolethione, also known as captax or 2-mercaptobenzothiazole, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2(3H)-Benzothiazolethione is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2(3H)-Benzothiazolethione.
Structure
Data?1676999977
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030524 (2(3H)-Benzothiazolethione)

  Mrv0541 05061305182D          

 10 11  0  0  0  0            999 V2000
   -1.3741    1.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0030524 (2(3H)-Benzothiazolethione)

HMDB0030524
     RDKit          3D
2(3H)-Benzothiazolethione
 15 16  0  0  0  0  0  0  0  0999 V2000
    4.3251    0.3707    0.0610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.4310    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.5897    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.3195    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.2637    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.8579   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.4605   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.3842   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.9854   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7984   -0.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.5778    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.3390    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.6122    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.7038   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.4258   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0030524 (2(3H)-Benzothiazolethione)

  Mrv0541 05061305182D          

 10 11  0  0  0  0            999 V2000
   -1.3741    1.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030524

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C1NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <FORMULA>
C7H5NS2

> <MOLECULAR_WEIGHT>
167.251

> <EXACT_MASS>
166.986340545

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.888767164331263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-benzothiazole-2-thione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.879384047333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.898007105435802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.162116074374314

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
50.69840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2(3H)-benzothiazolethione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030524 (2(3H)-Benzothiazolethione)

HMDB0030524
     RDKit          3D
2(3H)-Benzothiazolethione
 15 16  0  0  0  0  0  0  0  0999 V2000
    4.3251    0.3707    0.0610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.4310    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.5897    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.3195    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.2637    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.8579   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.4605   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.3842   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.9854   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7984   -0.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.5778    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.3390    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.6122    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.7038   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.4258   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0030524 (2(3H)-Benzothiazolethione)

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  S   UNK     0      -2.565   3.364   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -3.005   1.889   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.069   0.665   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.944  -0.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.587  -2.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.706  -3.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.181  -2.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.538  -1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.420  -0.163   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -4.457   1.377   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0030524 (2(3H)-Benzothiazolethione)

COMPND    HMDB0030524
HETATM    1  S1  UNL     1       4.325   0.371   0.061  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.669   0.431   0.030  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.813  -0.590   0.053  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.523  -0.319   0.021  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.518  -1.264   0.037  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.824  -0.858  -0.000  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.220   0.460  -0.055  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.199   1.384  -0.071  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.146   0.985  -0.033  1.00  0.00           C  
HETATM   10  S2  UNL     1       1.649   1.798  -0.037  1.00  0.00           S  
HETATM   11  H1  UNL     1       2.252  -1.578   0.096  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.324  -2.339   0.080  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.630  -1.612   0.013  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.264   0.704  -0.082  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.398   2.426  -0.112  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
END
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SMILES for HMDB0030524 (2(3H)-Benzothiazolethione)

S=C1NC2=C(S1)C=CC=C2
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INCHI for HMDB0030524 (2(3H)-Benzothiazolethione)

InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
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Synonyms
Chemical FormulaC7H5NS2
Average Molecular Weight167.251
Monoisotopic Molecular Weight166.986340545
IUPAC Name2,3-dihydro-1,3-benzothiazole-2-thione
Traditional Name2(3H)-benzothiazolethione
CAS Registry Number149-30-4
SMILES
S=C1NC2=C(S1)C=CC=C2
InChI Identifier
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChI KeyYXIWHUQXZSMYRE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 - 179 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.12 mg/mL at 24 °CNot Available
LogP2.42Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11496
Phenol Explorer Compound IDNot Available
FooDB IDFDB002396
KNApSAcK IDNot Available
Chemspider ID608157
KEGG Compound IDC14437
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21831736
PDB IDNot Available
ChEBI ID34292
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1177451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References