N-(5-chloro-2-methoxyphenyl)-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide , CAS No.851944-52-0

CAS: 851944-52-0 Cat. No.: N935109 Molecular Weight: 335.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)NC(=O)C2=CN=C3N(C2=O)C=CS3
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• InChIKey: XIJMHBYGYBQXJK-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN3O3S/c1-21-11-3-2-8(15)6-10(11)17-12(19)9-7-16-14-18(13(9)20)4-5-22-14/h2-7H,1H3,(H,17,19)
• Molecular Weight: 335.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Methoxyanilines Pyrimidinecarboxamides Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Chlorobenzenes Pyrimidones Aryl chlorides Vinylogous amides Heteroaromatic compounds Thiazoles Lactams Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Methoxyaniline - Phenoxy compound - Phenol ether - Anisole - Methoxybenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Pyrimidone - Aryl chloride - Pyrimidine - Aryl halide - Thiazole - Heteroaromatic compound - Vinylogous amide - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = 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: 335.800 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 335.013 Da
• Monoisotopic Mass: 335.013 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 590.000
• 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