Compound Identification
SMILES
COC1=C(C=C(Br)C=C1)C1SCCN1C(=O)C1=CC2=CC(Br)=CC(Br)=C2OC1=O
InChIKey
InChIKey=XOAJAICPRYPQMN-UHFFFAOYSA-N
Formula
C20H14Br3NO4S
Mass
604.11
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 Phenoxy compounds Anisoles Methoxybenzenes Pyranones and derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Thiazolidines Tertiary carboxylic acid amides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Dialkylthioethers Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organobromides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Bromobenzene - Pyranone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Thiazolidine - Tertiary carboxylic acid amide - Lactone - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Thioether - Ether - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organobromide - 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