N-(5-(2,5-Dichlorobenzyl)-1,3-thiazol-2-YL)-2,2-diphenylacetamide , CAS No.303093-69-8

CAS: 303093-69-8 Cat. No.: N969518 Molecular Weight: 453.400 EC Number: 684-140-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=NC=C(S3)CC4=C(C=CC(=C4)Cl)Cl
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-diphenylacetamide
• InChIKey: ROQBYSQALVPACG-UHFFFAOYSA-N
• INCHI: 1S/C24H18Cl2N2OS/c25-19-11-12-21(26)18(13-19)14-20-15-27-24(30-20)28-23(29)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22H,14H2,(H,27,28,29)
• Molecular Weight: 453.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylacetamides N-arylamides Dichlorobenzenes 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylacetamide - 1,4-dichlorobenzene - N-arylamide - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 453.400 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 452.052 Da
• Monoisotopic Mass: 452.052 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 535.000
• 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