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Showing metabocard for 2-Methylbenzothiazole (HMDB0033001)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:10 UTC
Update Date2023-02-21 17:22:58 UTC
HMDB IDHMDB0033001
Secondary Accession Numbers
  • HMDB33001
Metabolite Identification
Common Name2-Methylbenzothiazole
Description2-Methylbenzothiazole 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-Methylbenzothiazole has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2-methylbenzothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylbenzothiazole.
Structure
Data?1677000177
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033001 (2-Methylbenzothiazole)

  Mrv0541 05061306512D          

 10 11  0  0  0  0            999 V2000
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0033001 (2-Methylbenzothiazole)

HMDB0033001
     RDKit          3D
2-Methylbenzothiazole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4968    0.0644   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0822    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.5540   -0.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.3203   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    0.9225   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.5881   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3458    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.9469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.6015    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.0810    1.1335 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.1047    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.2486   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.6635    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.6680   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.0381   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.6084    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.6821    1.7612 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  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
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0033001 (2-Methylbenzothiazole)

  Mrv0541 05061306512D          

 10 11  0  0  0  0            999 V2000
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033001

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

> <INCHI_KEY>
DXYYSGDWQCSKKO-UHFFFAOYSA-N

> <FORMULA>
C8H7NS

> <MOLECULAR_WEIGHT>
149.213

> <EXACT_MASS>
149.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.908899873630322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-benzothiazole

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.2365364959999994

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9657043944033648

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
41.5694

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033001 (2-Methylbenzothiazole)

HMDB0033001
     RDKit          3D
2-Methylbenzothiazole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4968    0.0644   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0822    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.5540   -0.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.3203   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    0.9225   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.5881   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3458    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.9469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.6015    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.0810    1.1335 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.1047    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.2486   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.6635    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.6680   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.0381   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.6084    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.6821    1.7612 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  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
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0033001 (2-Methylbenzothiazole)

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      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   10                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7   10                                                  
CONECT    9    6    7                                                       
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0033001 (2-Methylbenzothiazole)

COMPND    HMDB0033001
HETATM    1  C1  UNL     1       3.497   0.064  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.027  -0.082   0.091  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.095   0.554  -0.572  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.165   0.320  -0.328  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.266   0.922  -0.956  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.531   0.588  -0.607  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.839  -0.346   0.367  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.775  -0.947   0.994  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.470  -0.601   0.633  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.119  -1.081   1.133  1.00  0.00           S  
HETATM   11  H1  UNL     1       3.787   1.105   0.145  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.829  -0.249  -1.073  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.984  -0.663   0.643  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.138   1.668  -1.734  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.423   1.038  -1.077  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.836  -0.608   0.641  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.894  -1.682   1.761  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
END
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SMILES for HMDB0033001 (2-Methylbenzothiazole)

CC1=NC2=CC=CC=C2S1
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INCHI for HMDB0033001 (2-Methylbenzothiazole)

InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethybenzothiazoleHMDB
2-Methyl-1,3-benzothiazoleHMDB
2-Methyl-benzothiazoleHMDB
SpirotrypanHMDB
Chemical FormulaC8H7NS
Average Molecular Weight149.213
Monoisotopic Molecular Weight149.029919919
IUPAC Name2-methyl-1,3-benzothiazole
Traditional Name2-methylbenzothiazole
CAS Registry Number120-75-2
SMILES
CC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChI KeyDXYYSGDWQCSKKO-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
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point14 °CNot Available
Boiling Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility366.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.224 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010990
KNApSAcK IDNot Available
Chemspider ID8138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8446
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1178931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .