GRADE & PURITY ≥98%

Synonyms

AKOS015835454 | DTXSID60682008 | Benzothiazole, 4-bromo-6-chloro-2-(methylthio)- | 1226808-55-4 | BS-21294 | MFCD16295094 | 4-Bromo-6-chloro-2-(methylthio)benzo[d]thiazole | BZB80855 | 4-Bromo-6-chloro-2-(methylsulfanyl)-1,3-benzothiazole | 4-bromo-6-chlo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015835454 | DTXSID60682008 | Benzothiazole, 4-bromo-6-chloro-2-(methylthio)- | 1226808-55-4 | BS-21294 | MFCD16295094 | 4-Bromo-6-chloro-2-(methylthio)benzo[d]thiazole | BZB80855 | 4-Bromo-6-chloro-2-(methylsulfanyl)-1, 3-benzothiazole | 4-bromo-6-chlo

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=NC2=C(S1)C=C(C=C2Br)Cl
• IUPAC Name: 4-bromo-6-chloro-2-methylsulfanyl-1,3-benzothiazole
• InChIKey: MOSAQWDATOOVIX-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrClNS2/c1-12-8-11-7-5(9)2-4(10)3-6(7)13-8/h2-3H,1H3
• Isomeric SMILES: CSC1=NC2=C(S1)C=C(C=C2Br)Cl
• PubChem CID: 53216879
• Molecular Weight: 294.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Alkylarylthioethers Benzenoids Aryl chlorides Aryl bromides Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Thioether - Sulfenyl compound - Azacycle - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound 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).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 294.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 292.874 Da
• Monoisotopic Mass: 292.874 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1