3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl acetate , CAS No.222716-09-8

CAS: 222716-09-8 Cat. No.: B1262206 Molecular Weight: 379.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC1=CC2=C(C=C1OC(=O)C)OC(=C(C2=O)C3=NC4=CC=CC=C4S3)C
• IUPAC Name: [3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] acetate
• InChIKey: KCJBKWXVLKKRMG-UHFFFAOYSA-N
• INCHI: 1S/C21H17NO4S/c1-4-13-9-14-17(10-16(13)26-12(3)23)25-11(2)19(20(14)24)21-22-15-7-5-6-8-18(15)27-21/h5-10H,4H2,1-3H3
• Molecular Weight: 379.4

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: Benzothiazoles Pyranones and derivatives Benzenoids Thiazoles Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 1,3-benzothiazole - Pyranone - Pyran - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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: 379.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 379.088 Da
• Monoisotopic Mass: 379.088 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 648.000
• 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