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 Molecular Weight: 359.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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)
• Molecular Weight: 359.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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