3-(6-ethyl-7-hydroxy-3-(4-methylthiazol-2-yl)-4-oxo-4H-chromen-2-yl)propanoic acid , CAS No.300557-67-9

CAS: 300557-67-9 Cat. No.: E967414 Peso molecular: 359.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC2=C(C=C1O)OC(=C(C2=O)C3=NC(=CS3)C)CCC(=O)O
• IUPAC Name: 3-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-2-yl]propanoic acid
• InChIKey: ZYEPAHVOEAWWEJ-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO5S/c1-3-10-6-11-14(7-12(10)20)24-13(4-5-15(21)22)16(17(11)23)18-19-9(2)8-25-18/h6-8,20H,3-5H2,1-2H3,(H,21,22)
• Peso molecular: 359.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives 2,4-disubstituted thiazoles 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 2,4-disubstituted 1,3-thiazole - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 359.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 359.083 Da
• Monoisotopic Mass: 359.083 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 578.000
• 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