(4-CarbaMoyl-3-hydroxy-isothiazol-5-yl)-carbaMic acid phenyl ester - ≥95% , CAS No.252004-30-1

CAS: 252004-30-1 Cat. No.: C1287574 Molecular Weight: 279.27

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC(=O)NC2=C(C(=O)NS2)C(=O)N
• IUPAC Name: phenyl N-(4-carbamoyl-3-oxo-1,2-thiazol-5-yl)carbamate
• InChIKey: QZMAIHNDXWNOND-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O4S/c12-8(15)7-9(16)14-19-10(7)13-11(17)18-6-4-2-1-3-5-6/h1-5H,(H2,12,15)(H,13,17)(H,14,16)
• Molecular Weight: 279.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Thiazolecarboxylic acids and derivatives
          • Level6 Thiazolecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Thiazolecarboxylic acids and derivatives
• Direct Parent: Thiazolecarboxamides
• Alternative Parents: Phenoxy compounds Vinylogous amides Heteroaromatic compounds Carbamate esters Primary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Thiazolecarboxamide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Lactam - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide 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: 279.270 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 279.031 Da
• Monoisotopic Mass: 279.031 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 443.000
• 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