N-(5-nitro-1,3-thiazol-2-yl)cyclopropanecarboxamide , CAS No.23599-15-7

CAS: 23599-15-7 Cat. No.: N969909 Molecular Weight: 213.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC1C(=O)NC2=NC=C(S2)[N+](=O)[O-]
• IUPAC Name: N-(5-nitro-1,3-thiazol-2-yl)cyclopropanecarboxamide
• InChIKey: ZXPYIKFCKMNFRT-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O3S/c11-6(4-1-2-4)9-7-8-3-5(14-7)10(12)13/h3-4H,1-2H2,(H,8,9,11)
• Molecular Weight: 213.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrothiazoles
• Alternative Parents: Nitroaromatic compounds N-arylamides 2,5-disubstituted thiazoles Cyclopropanecarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitrothiazole - N-arylamide - 2,5-disubstituted 1,3-thiazole - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic salt - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrothiazoles. These are compounds containing a thiazole ring which bears 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: 213.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 213.021 Da
• Monoisotopic Mass: 213.021 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 263.000
• 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