N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide - ≥98% , CAS No.302939-09-9

CAS: 302939-09-9 Cat. No.: N1011523 Molecular Weight: 306.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CS3
• IUPAC Name: N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
• InChIKey: WRDHQYNLGUGZHU-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2OS3/c1-17-13-15-9-5-4-8(7-11(9)19-13)14-12(16)10-3-2-6-18-10/h2-7H,1H3,(H,14,16)
• Molecular Weight: 306.400

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: Thiophene carboxamides 2-heteroaryl carboxamides Alkylarylthioethers Benzenoids Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - 2-heteroaryl carboxamide - Aryl thioether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkylarylthioether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Thioether - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 306.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 305.996 Da
• Monoisotopic Mass: 305.996 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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