Compound Identification
SMILES
CC1=CC(=O)OC2=CC(OCC(=O)NCCCSC3=CC=CC=C3)=C(Cl)C=C12
InChIKey
InChIKey=JYYPQTFGYJNKBT-UHFFFAOYSA-N
Formula
C21H20ClNO4S
Mass
417.9
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Coumarins and derivatives
Alternative Parents
1-benzopyrans Thiophenol ethers Phenol ethers Alkyl aryl ethers Pyranones and derivatives Alkylarylthioethers Aryl chlorides Benzene and substituted derivatives Heteroaromatic compounds Lactones Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organonitrogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Aryl thioether - Phenol ether - Thiophenol ether - Alkyl aryl ether - Pyranone - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactone - Organoheterocyclic compound - Sulfenyl compound - Oxacycle - Thioether - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
External Descriptors
Not available