Compound Identification
SMILES
BrC1=CC2=C(C=C1)C(CSC1=NN=C(C3CC3)N1CC=C)=CC(=O)O2
InChIKey
InChIKey=CQOXTBYAKJZZCA-UHFFFAOYSA-N
Formula
C18H16BrN3O2S
Mass
418.31
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 Pyranones and derivatives Alkylarylthioethers Aryl bromides Benzenoids Triazoles Heteroaromatic compounds Lactones Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Aryl thioether - Pyranone - Alkylarylthioether - Aryl bromide - Aryl halide - Benzenoid - Pyran - Azole - Heteroaromatic compound - 1,2,4-triazole - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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