Compound Identification
SMILES
C[C@@H](NC(=O)NC1=CC2=C(C=C1)C(Cl)=C(OCCSC(N)=N)OC2=O)C1=CC=CC=C1
InChIKey
InChIKey=BIQOZGUOXPUBER-GFCCVEGCSA-N
Formula
C21H21ClN4O4S
Mass
460.93
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isocoumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isocoumarins and derivatives
Alternative Parents
2-benzopyrans Pyranones and derivatives Alkyl aryl ethers Aryl chlorides Benzene and substituted derivatives Heteroaromatic compounds Ureas Lactones Isothioureas Sulfenyl compounds Oxacyclic compounds Carboximidamides Carbonyl compounds Hydrocarbon derivatives Imines Organic oxides Organochlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isocoumarin - Benzopyran - 2-benzopyran - Alkyl aryl ether - Pyranone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Isothiourea - Lactone - Urea - Oxacycle - Ether - Organoheterocyclic compound - Sulfenyl compound - Carboximidamide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Imine - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
External Descriptors
Not available