N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]-3-nitrobenzamide , CAS No.290839-72-4

CAS: 290839-72-4 Cat. No.: N949014 Molecular Weight: 369.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
• InChIKey: DXHADNDBFOJQBU-UHFFFAOYSA-N
• INCHI: 1S/C18H15N3O4S/c1-25-15-7-5-12(6-8-15)9-16-11-19-18(26-16)20-17(22)13-3-2-4-14(10-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22)
• Molecular Weight: 369.400

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 Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Phenoxy compounds 2,5-disubstituted thiazoles Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - 2,5-disubstituted 1,3-thiazole - Alkyl aryl ether - Azole - Heteroaromatic compound - Thiazole - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic zwitterion - 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: 369.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 369.078 Da
• Monoisotopic Mass: 369.078 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 493.000
• 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