Compound Identification
SMILES
[O-][N+](=O)C1=CC=CC(NC=C(C#N)C2=NC(=CS2)C2=CC3=CC=CC=C3OC2=O)=C1
InChIKey
InChIKey=RPAPNLQSYUHEIN-UHFFFAOYSA-N
Formula
C21H12N4O4S
Mass
416.41
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 Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Pyranones and derivatives 2,4-disubstituted thiazoles Heteroaromatic compounds Lactones Organic oxoazanium compounds Nitriles Secondary amines Enamines Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - 1-benzopyran - Benzopyran - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Lactone - Enamine - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic zwitterion - 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