N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide , CAS No.330189-62-3

CAS: 330189-62-3 Cat. No.: N945258 Molecular Weight: 313.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC1C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
• InChIKey: WQODWMNQVZHQDG-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2N2OS/c14-9-4-3-8(5-10(9)15)11-6-19-13(16-11)17-12(18)7-1-2-7/h3-7H,1-2H2,(H,16,17,18)
• Molecular Weight: 313.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: N-arylamides 2,4-disubstituted thiazoles Cyclopropanecarboxylic acids and derivatives 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: 1,2-dichlorobenzene - N-arylamide - 2,4-disubstituted 1,3-thiazole - Aryl chloride - Aryl halide - Cyclopropanecarboxylic acid or derivatives - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 313.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 311.989 Da
• Monoisotopic Mass: 311.989 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 354.000
• 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