Compound Identification
SMILES
BrC1=CC=C(C=C1)C1=CSC(SCC(=O)C2=CC3=CC=CC=C3OC2=O)=N1
InChIKey
InChIKey=HXIKOCGQBRZTRD-UHFFFAOYSA-N
Formula
C20H12BrNO3S2
Mass
458.34
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 Aryl alkyl ketones Pyranones and derivatives 2,4-disubstituted thiazoles Alkylarylthioethers Bromobenzenes Aryl bromides Heteroaromatic compounds Lactones Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Aldehydes Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Aryl thioether - Aryl ketone - Aryl alkyl ketone - 2,4-disubstituted 1,3-thiazole - Bromobenzene - Halobenzene - Pyranone - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Ketone - Lactone - Oxacycle - Sulfenyl compound - Thioether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aldehyde - Organosulfur compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - 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