Compound Identification
SMILES
CC(=O)OC1=C(C=C(C=C1)C1=NN=C(S1)C1=C(C)C=C(CCC(O)=O)C=C1)C#N
InChIKey
InChIKey=NBAMTCDPZWTJTI-UHFFFAOYSA-N
Formula
C21H17N3O4S
Mass
407.44
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Phenylpropanoids and polyketides
- Class Phenylpropanoic acids
-
Superclass
Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Phenol esters Phenoxy compounds Benzonitriles Toluenes Dicarboxylic acids and derivatives Thiadiazoles Heteroaromatic compounds Carboxylic acid esters Nitriles Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-phenylpropanoic-acid - Phenol ester - Phenoxy compound - Benzonitrile - Toluene - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Carboxylic acid ester - Azacycle - Nitrile - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
External Descriptors
Not available