IMPPAT Phytochemical information: 
2-(Methylthio)benzothiazole

2-(Methylthio)benzothiazole
Summary

SMILES: CSc1nc2c(s1)cccc2
InChI: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChIKey: UTBVIMLZIRIFFR-UHFFFAOYSA-N
DeepSMILES: CScnccs5)cccc6
Scaffold Graph/Node/Bond level: c1ccc2scnc2c1
Scaffold Graph/Node level: C1CCC2SCNC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: cSC; cnc; csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzothiazoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
NP Classifier Class: Phenazine alkaloids
Synonymous chemical names:
2-methyl-thio-benzothiazole
External chemical identifiers:
CID:CID_11989; ChEMBL:CHEMBL1303065; ChEBI:CHEBI:1217; ZINC:ZINC000000156707; FDASRS:2748L341KY; SureChEMBL:SCHEMBL316415; MolPort-000-368-862
Chemical structure download


2-(Methylthio)benzothiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 181.29
Log P RDKit 3.02
Topological polar surface area (Å2) RDKit 12.89
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.12
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


2-(Methylthio)benzothiazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.63


2-(Methylthio)benzothiazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.17
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No