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Showing NP-Card for 2-(Methylthio)benzothiazole (NP0047567)

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Record Information
Version2.0
Created at2022-03-17 20:42:17 UTC
Updated at2022-03-17 20:42:17 UTC
NP-MRD IDNP0047567
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(Methylthio)benzothiazole
Description 2-(Methylthio)benzothiazole is found in Apis cerana and Cichorium endivia. 2-(Methylthio)benzothiazole was first documented in 2000 (PMID: 10960915).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047567 (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
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3D MOL for NP0047567 (2-(Methylthio)benzothiazole)

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3D SDF for NP0047567 (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>
NP0047567

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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3D-SDF for NP0047567 (2-(Methylthio)benzothiazole)
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PDB for NP0047567 (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 NP0047567 (2-(Methylthio)benzothiazole)
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SMILES for NP0047567 (2-(Methylthio)benzothiazole)
CSC1=NC2=CC=CC=C2S1
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INCHI for NP0047567 (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 JSmol
Synonyms
ValueSource
2-(Methylmercapto)benzothiazoleChEBI
2-MethylthiobenzothiazoleChEBI
MTBTChEBI
2-(methylthio)BenzothiazoleChEBI
2-Methylsulphanyl-1,3-benzothiazoleGenerator
Chemical FormulaC8H7NS2
Average Mass181.2780 Da
Monoisotopic Mass181.00199 Da
IUPAC Name2-(methylsulfanyl)-1,3-benzothiazole
Traditional Name2-(methylthio)benzothiazole
CAS Registry Number615-22-5
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Cichorium endiviaLOTUS Database
Psidium guajavaFooDB
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011171  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC10910  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11989  
PDB IDNot Available
ChEBI ID1217  
Good Scents IDNot Available
References
General References
  1. Nawrocki ST, Drake KD, Watson CF, Foster GD, Maier KJ: Comparative aquatic toxicity evaluation of 2-(thiocyanomethylthio)benzothiazole and selected degradation products using Ceriodaphnia dubia. Arch Environ Contam Toxicol. 2005 Apr;48(3):344-50. doi: 10.1007/s00244-004-0105-1. Epub 2005 Feb 15. [PubMed:15750776  ] 
  2. Reemtsma T: Determination of 2-substituted benzothiazoles of industrial use from water by liquid chromatography/electrospray ionization tandem mass spectrometry. Rapid Commun Mass Spectrom. 2000 Sep 15;14(17):1612-1618. doi: 10.1002/1097-0231(20000915)14:17<1612::AID-RCM70>3.0.CO;2-C. [PubMed:10960915  ] 
  3. De Wever H, Besse P, Verachtert H: Microbial transformations of 2-substituted benzothiazoles. Appl Microbiol Biotechnol. 2001 Dec;57(5-6):620-5. doi: 10.1007/s00253-001-0842-2. [PubMed:11778869  ] 
  4. Kloepfer A, Gnirss R, Jekel M, Reemtsma T: Occurrence of benzothiazoles in municipal wastewater and their fate in biological treatment. Water Sci Technol. 2004;50(5):203-8. [PubMed:15497849  ] 
  5. Kloepfer A, Jekel M, Reemtsma T: Determination of benzothiazoles from complex aqueous samples by liquid chromatography-mass spectrometry following solid-phase extraction. J Chromatogr A. 2004 Nov 26;1058(1-2):81-8. [PubMed:15595654  ]