2-chloro-N-{5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl}benzamide , CAS No.5623-65-4

CAS: 5623-65-4 Cat. No.: C1242924 Molecular Weight: 358.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C3=CC=CC=C3Cl
• IUPAC Name: 2-chloro-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]benzamide
• InChIKey: ALEZBRNEQKOZFL-UHFFFAOYSA-N
• INCHI: 1S/C18H15ClN2O2S/c1-23-13-8-6-12(7-9-13)10-14-11-20-18(24-14)21-17(22)15-4-2-3-5-16(15)19/h2-9,11H,10H2,1H3,(H,20,21,22)
• Molecular Weight: 358.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives 2,5-disubstituted thiazoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - 2,5-disubstituted 1,3-thiazole - Aryl halide - Aryl chloride - Heteroaromatic compound - Azole - Vinylogous halide - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the 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: 358.800 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 358.054 Da
• Monoisotopic Mass: 358.054 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 418.000
• 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