BENZOTHIAZOLE (CHEM004819)

Record Information
Version1.0
Creation Date2016-05-19 01:55:15 UTC
Update Date2026-08-24 03:37:10 UTC
Accession NumberCHEM004819
Identification
Common NameBENZOTHIAZOLE
ClassSmall Molecule
Description
An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds – Schymanski Project
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Thia-3-azaindeneChEBI
BenzosulfonazoleChEBI
BenzothiazolChEBI
BTChEBI
BenzosulphonazoleGenerator
1,3-BenzothiazoleHMDB
BOTHMDB
Vangard BTHMDB
Chemical FormulaC7H5NS
Average Molecular Mass135.186 g/mol
Monoisotopic Mass135.014 g/mol
CAS Registry Number95-16-9
IUPAC Name1,3-benzothiazole
Traditional Namebenzothiazole
SMILESS1C=NC2=CC=CC=C12
InChI IdentifierInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI KeyIOJUPLGTWVMSFF-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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP2.13ALOGPS
logP2.11ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)2.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.13 m³·mol⁻¹ChemAxon
Polarizability13.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
StatusValueUnitSample LocationReference
External Links
DrugBank IDNot Available
HMDB IDHMDB0032930
FooDB IDFDB010915
Phenol Explorer IDNot Available
KNApSAcK IDC00052216
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzothiazole
Chemspider ID6952
ChEBI ID45993
PubChem Compound ID7222
Kegg Compound IDNot Available
YMDB IDYMDB01432
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15750776
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18568896
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23500410
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24248888
5. Wallqvist A, Monks A, Rabow AA, Thanki N, Shoemaker RH, Covell DG: Mining the NCI screening database: explorations of agents involved in cell cycle regulation. Prog Cell Cycle Res. 2003;5:173-9.
6. Alang G, Kaur G, Kaur R, Singh A, Tiwari R: Synthesis, Characterization, and Biological Evaluation of certain 6-methyl-2(3H)-benzo-1, 3-thiazolyl-1'-ethylidene-2-(o, p- Substituted Acetophenones) Hydrazine Analogs. J Young Pharm. 2010 Oct;2(4):394-8. doi: 10.4103/0975-1483.71636.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.