N-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3-methylbenzamide - ≥90% , CAS No.159978-14-0

CAS: 159978-14-0 Cat. No.: N957913 Molecular Weight: 277.73 PubChem CID: 3789516

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C(=O)NC2=C(C(=NS2)Cl)C#N
• IUPAC Name: N-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3-methylbenzamide
• InChIKey: WXOWFPOFTCFSOO-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClN3OS/c1-7-3-2-4-8(5-7)11(17)15-12-9(6-14)10(13)16-18-12/h2-5H,1H3,(H,15,17)
• Isomeric SMILES: CC1=CC(=CC=C1)C(=O)NC2=C(C(=NS2)Cl)C#N
• PubChem CID: 3789516
• Molecular Weight: 277.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: m-Toluamides Benzoyl derivatives Aryl chlorides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - M-toluamide - Toluamide - Benzoyl - Toluene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 277.730 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 277.008 Da
• Monoisotopic Mass: 277.008 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 370.000
• 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