N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide , CAS No.304895-15-6

CAS: 304895-15-6 Cat. No.: N1009756 Molecular Weight: 301.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=NC=C(S1)CC2=C(C=CC(=C2)Cl)Cl
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• InChIKey: UDXIXURLORNTCF-UHFFFAOYSA-N
• INCHI: 1S/C12H10Cl2N2OS/c1-7(17)16-12-15-6-10(18-12)5-8-4-9(13)2-3-11(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
• Molecular Weight: 301.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Dichlorobenzenes 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - 1,4-dichlorobenzene - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Acetamide - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organohalogen compound - Organochloride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
• 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: 301.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 299.989 Da
• Monoisotopic Mass: 299.989 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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