1-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)ethan-1-one - ≥97% , CAS No.7520-94-7

CAS: 7520-94-7 Cat. No.: M1072816 Peso molecular: 217.29 Número EC: 156-991-6 PubChem CID: 540397

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)C
• IUPAC Name: 1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
• InChIKey: RXSKZUOBXJWMHY-UHFFFAOYSA-N
• INCHI: 1S/C12H11NOS/c1-8-11(9(2)14)15-12(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• Isómeros SMILES: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)C
• PubChem CID: 540397
• Peso molecular: 217.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Aryl alkyl ketones Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aryl ketone - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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

Propiedades químicas y físicas

• Peso molecular: 217.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.056 Da
• Monoisotopic Mass: 217.056 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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