Compound Identification
SMILES
FC1=CC=C(SC2=C(SC3=CC=C(Br)C=C3)C3=CC=CC=C3OC2=O)C=C1
InChIKey
InChIKey=NGILEPXUWLYJTI-UHFFFAOYSA-N
Formula
C21H12BrFO2S2
Mass
459.35
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
Diarylthioethers 1-benzopyrans Thiophenol ethers Pyranones and derivatives Bromobenzenes Fluorobenzenes Vinylogous thioesters Aryl bromides Aryl fluorides Heteroaromatic compounds Lactones Sulfenyl compounds Oxacyclic compounds Organobromides Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Diarylthioether - Benzopyran - 1-benzopyran - Aryl thioether - Thiophenol ether - Bromobenzene - Fluorobenzene - Halobenzene - Pyranone - Vinylogous thioester - Pyran - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl bromide - Aryl fluoride - Heteroaromatic compound - Lactone - Sulfenyl compound - Thioether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organobromide - Organofluoride - Organooxygen compound - Organosulfur 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