N-(5-(2-chlorobenzyl)thiazol-2-yl)-4-nitrobenzamide , CAS No.303791-94-8

CAS: 303791-94-8 Cat. No.: N965326 Molecular Weight: 373.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
• InChIKey: IPSLAENAGGEWCR-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClN3O3S/c18-15-4-2-1-3-12(15)9-14-10-19-17(25-14)20-16(22)11-5-7-13(8-6-11)21(23)24/h1-8,10H,9H2,(H,19,20,22)
• Molecular Weight: 373.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Benzoyl derivatives Nitroaromatic compounds 2,5-disubstituted thiazoles Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Benzamide - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - 2,5-disubstituted 1,3-thiazole - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 373.800 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 373.029 Da
• Monoisotopic Mass: 373.029 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 482.000
• 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