Structure Information
Structure

Compound Identification

SMILES

CCCCOC1=CC=CC(NC=C(C#N)C2=NC(=CS2)C2=CC3=C(OC2=O)C=CC(Br)=C3)=C1

InChIKey

InChIKey=XIFCPPKPGKHOTB-UHFFFAOYSA-N

Formula

C25H20BrN3O3S

Mass

522.42

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Taxonomic Classification

Taxonomy Tree

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

Molecular Framework

Aromatic heteropolycyclic compounds

Substituents

Coumarin - Benzopyran - 1-benzopyran - Aminophenyl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Pyranone - Aryl bromide - Monocyclic benzene moiety - Pyran - Benzenoid - Aryl halide - Thiazole - Heteroaromatic compound - Azole - Lactone - Secondary amine - Nitrile - Oxacycle - Carbonitrile - Ether - Organoheterocyclic compound - Enamine - Azacycle - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - 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

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