Compound Identification
SMILES
CC1=CC=CC=C1NC1=NN=C(SCC2=CC(=O)OC3=C2C=CC(C)=C3C)S1
InChIKey
InChIKey=DGOCWSCUXONHIU-UHFFFAOYSA-N
Formula
C21H19N3O2S2
Mass
409.52
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 Aniline and substituted anilines Toluenes Pyranones and derivatives 2-amino-5-substituted-1,3,4-thiadiazoles Alkylarylthioethers Heteroaromatic compounds Lactones Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - 1-benzopyran - Benzopyran - Aryl thioether - Aniline or substituted anilines - Toluene - Alkylarylthioether - 2-amino-5-substituted-1,3,4-thiadiazole - Pyranone - 2-amino-1,3,4-thiadiazole - Pyran - Benzenoid - Monocyclic benzene moiety - Azole - Thiadiazole - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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