2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetamide - ≥95% , CAS No.306935-90-0

CAS: 306935-90-0 Cat. No.: N1047320 Molecular Weight: 263.270 EC Number: 121-007-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CSC(=N2)CC(=O)N)[N+](=O)[O-]
• IUPAC Name: 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• InChIKey: DIRZWLIATNEVTJ-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O3S/c12-10(15)5-11-13-9(6-18-11)7-1-3-8(4-2-7)14(16)17/h1-4,6H,5H2,(H2,12,15)
• Molecular Weight: 263.270

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: Nitroaromatic compounds 2,4-disubstituted thiazoles Heteroaromatic compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic zwitterion - Organopnictogen compound - Organic nitrogen compound - Organic oxide - 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: 263.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 263.036 Da
• Monoisotopic Mass: 263.036 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 326.000
• 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