N-benzyl-2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide - ≥95% , CAS No.438030-23-0

CAS: 438030-23-0 Cat. No.: N993977 Molecular Weight: 377.300 EC Number: 195-457-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Cl)C(=O)CCl
• IUPAC Name: N-benzyl-2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
• InChIKey: YASLXSUMPZREQH-UHFFFAOYSA-N
• INCHI: 1S/C18H14Cl2N2OS/c19-10-17(23)22(11-13-4-2-1-3-5-13)18-21-16(12-24-18)14-6-8-15(20)9-7-14/h1-9,12H,10-11H2
• Molecular Weight: 377.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Chloroacetamides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Alkyl chloride - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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: 377.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 376.02 Da
• Monoisotopic Mass: 376.02 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 412.000
• 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