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Showing metabocard for 2-(Methylthio)benzothiazole (HMDB0303335)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:07:37 UTC
Update Date2021-09-24 01:07:37 UTC
HMDB IDHMDB0303335
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Methylthio)benzothiazole
Description2-(methylthio)benzothiazole, also known as mtbt, is a member of the class of compounds known as benzothiazoles. Benzothiazoles 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-(methylthio)benzothiazole is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-(methylthio)benzothiazole can be found in guava, which makes 2-(methylthio)benzothiazole a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303335 (2-(Methylthio)benzothiazole)


  Mrv0541 02241217422D          

 11 12  0  0  0  0            999 V2000
   -0.6063    0.5257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.4966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303335 (2-(Methylthio)benzothiazole)

HMDB0303335
     RDKit          3D
2-(Methylthio)benzothiazole
 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3191   -0.0234    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.8546    1.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.4327    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.8509    1.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.4375    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.7995    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.2978    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.5670   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -0.9384   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.4266   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.5962   -0.5886 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -0.5738   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    0.7088   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.7564    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.4796    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    0.5945    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9706   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6037   -1.8441 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0303335 (2-(Methylthio)benzothiazole)


  Mrv0541 02241217422D          

 11 12  0  0  0  0            999 V2000
   -0.6063    0.5257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.4966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303335

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

> <INCHI_KEY>
UTBVIMLZIRIFFR-UHFFFAOYSA-N

> <FORMULA>
C8H7NS2

> <MOLECULAR_WEIGHT>
181.278

> <EXACT_MASS>
181.001990609

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.961189285517406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)-1,3-benzothiazole

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.4259389086666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.129619124215721

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.3609

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylthio)benzothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303335 (2-(Methylthio)benzothiazole)

HMDB0303335
     RDKit          3D
2-(Methylthio)benzothiazole
 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3191   -0.0234    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.8546    1.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.4327    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.8509    1.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.4375    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.7995    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.2978    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.5670   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -0.9384   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.4266   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.5962   -0.5886 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -0.5738   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    0.7088   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.7564    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.4796    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    0.5945    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9706   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6037   -1.8441 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0303335 (2-(Methylthio)benzothiazole)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -1.132   0.981   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -1.132  -0.527   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.189  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.887  -3.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.377  -3.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.679  -2.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.377  -0.981   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.284   0.226   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.377   1.434   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.831   2.794   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       2.189   3.549   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0303335 (2-(Methylthio)benzothiazole)

COMPND    HMDB0303335
HETATM    1  C1  UNL     1       4.319  -0.023   0.144  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.144   0.855   1.202  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.476   0.433   0.671  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.332   0.851   1.169  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.797   0.437   0.654  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.084   0.800   1.082  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.173   0.298   0.460  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.150  -0.567  -0.595  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.876  -0.938  -1.035  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.736  -0.427  -0.399  1.00  0.00           C  
HETATM   11  S2  UNL     1       0.965  -0.596  -0.589  1.00  0.00           S  
HETATM   12  H1  UNL     1       3.791  -0.574  -0.651  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.997   0.709  -0.368  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.899  -0.756   0.758  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.234   1.480   1.910  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.170   0.595   0.811  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.998  -0.971  -1.095  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.704  -1.604  -1.844  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11
END
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SMILES for HMDB0303335 (2-(Methylthio)benzothiazole)

CSC1=NC2=CC=CC=C2S1
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INCHI for HMDB0303335 (2-(Methylthio)benzothiazole)

InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Methylmercapto)benzothiazoleChEBI
2-(Methylthio)benzothiazoleChEBI
2-MethylthiobenzothiazoleChEBI
MTBTChEBI
2-Methylsulphanyl-1,3-benzothiazoleGenerator
Chemical FormulaC8H7NS2
Average Molecular Weight181.278
Monoisotopic Molecular Weight181.001990609
IUPAC Name2-(methylsulfanyl)-1,3-benzothiazole
Traditional Name2-(methylthio)benzothiazole
CAS Registry NumberNot Available
SMILES
CSC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChI KeyUTBVIMLZIRIFFR-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
  • Aryl thioether
  • Alkylarylthioether
  • Benzenoid
  • Azole
  • Thiazole
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.16ALOGPS
logP3.43ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)1.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.36 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.06332859911
AllCCS[M+H-H2O]+129.72532859911
AllCCS[M+Na]+139.26932859911
AllCCS[M+NH4]+138.10432859911
AllCCS[M-H]-133.34632859911
AllCCS[M+Na-2H]-134.15632859911
AllCCS[M+HCOO]-135.11332859911
DeepCCS[M+H]+131.44230932474
DeepCCS[M-H]-127.95730932474
DeepCCS[M-2H]-165.10430932474
DeepCCS[M+Na]+140.19630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 10V, Positive-QTOFsplash10-053r-0900000000-14c438eaa255b27fedf32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 20V, Positive-QTOFsplash10-001i-1900000000-f41c672e4c5a021b81f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 40V, Positive-QTOFsplash10-0a4i-3900000000-8ffec2db8b405253086d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 10V, Negative-QTOFsplash10-0059-0900000000-2f4825ea857a6064be1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 20V, Negative-QTOFsplash10-001i-1900000000-187f1a530d3457bc3b442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 40V, Negative-QTOFsplash10-001i-2900000000-40654aa30147cacd96782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 10V, Positive-QTOFsplash10-001i-0900000000-8d3225947dee6befbdd02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 20V, Positive-QTOFsplash10-001i-0900000000-8d3225947dee6befbdd02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 40V, Positive-QTOFsplash10-03xr-4900000000-0fa382992540ac21a2222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 10V, Negative-QTOFsplash10-004l-5900000000-b340660dbe052bebca592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 20V, Negative-QTOFsplash10-000x-9500000000-c06502f379ea66e728cc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)benzothiazole 40V, Negative-QTOFsplash10-001i-0900000000-b702b7172885d57f90b92021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB011171
KNApSAcK IDNot Available
Chemspider ID11494
KEGG Compound IDC10910
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11989
PDB IDNot Available
ChEBI ID1217
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1168871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available