N-[2-(4-chlorophenyl)ethyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide , CAS No.497072-36-3

CAS: 497072-36-3 Cat. No.: N974238 Molecular Weight: 335.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CSC2=NC=C(C(=O)N21)C(=O)NCCC3=CC=C(C=C3)Cl
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• InChIKey: INEISHAGJAJWBC-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClN3O2S/c16-11-3-1-10(2-4-11)5-6-17-13(20)12-9-18-15-19(14(12)21)7-8-22-15/h1-4,9H,5-8H2,(H,17,20)
• Molecular Weight: 335.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxamides
• Alternative Parents: Pyrimidones Chlorobenzenes Alkylarylthioethers Aryl chlorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidinecarboxamide - Aryl thioether - Chlorobenzene - Halobenzene - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Thioether - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
• 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: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 335.05 Da
• Monoisotopic Mass: 335.05 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 527.000
• 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