Compound Identification
SMILES
COC1=C(OCC2=CC=CC=C2C#N)C=CC(C=C(SC2=NNC(C)=N2)C(O)=O)=C1
InChIKey
InChIKey=WARNLKPUMNSSGY-UHFFFAOYSA-N
Formula
C21H18N4O4S
Mass
422.46
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
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Superclass
Phenylpropanoids and polyketides
-
Class
Cinnamic acids and derivatives
-
Subclass
Hydroxycinnamic acids and derivatives
- Level 5 Coumaric acids and derivatives
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Subclass
Hydroxycinnamic acids and derivatives
-
Class
Cinnamic acids and derivatives
-
Superclass
Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Coumaric acids and derivatives
Alternative Parents
Cinnamic acids Phenoxy compounds Methoxybenzenes Anisoles Aryl thioethers Benzonitriles Alkyl aryl ethers Triazoles Heteroaromatic compounds Thioenol ethers Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Cinnamic acid - Coumaric acid or derivatives - Phenoxy compound - Aryl thioether - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Thioenolether - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Sulfenyl compound - Cyanide - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
External Descriptors
Not available