Acetamide, N-(4-(4-nitro-2-thienyl)-2-thiazolyl)- , CAS No.58139-53-0

CAS: 58139-53-0 Cat. No.: A994099 Molecular Weight: 269.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=NC(=CS1)C2=CC(=CS2)[N+](=O)[O-]
• IUPAC Name: N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]acetamide
• InChIKey: ZADHMFULSQPYAC-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O3S2/c1-5(13)10-9-11-7(4-17-9)8-2-6(3-16-8)12(14)15/h2-4H,1H3,(H,10,11,13)
• Molecular Weight: 269.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: 3-nitrothiophenes Nitroaromatic compounds 2,4-disubstituted thiazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - 3-nitrothiophene - Nitrothiophene - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Acetamide - Thiazole - Thiophene - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic zwitterion - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl 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: 269.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 268.993 Da
• Monoisotopic Mass: 268.993 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 323.000
• 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