6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one

C18H9BrClNO2S — CID 3481197

IUPAC6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H9BrClNO2S/c19-12-3-6-16-11(7-12)8-14(18(22)23-16)15-9-24-17(21-15)10-1-4-13(20)5-2-10/h1-9H
InChIKeyVUGLPIVVSXPIFS-UHFFFAOYSA-N
MW418.70 g/mol
LogP6.00
Rot. Bonds2

About 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one

6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3481197) has the molecular formula C18H9BrClNO2S and a molecular weight of 418.70 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3481197
Molecular FormulaC18H9BrClNO2S
Molecular Weight418.70 g/mol
Exact Mass416.92
IUPAC Name6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H9BrClNO2S/c19-12-3-6-16-11(7-12)8-14(18(22)23-16)15-9-24-17(21-15)10-1-4-13(20)5-2-10/h1-9H
InChIKeyVUGLPIVVSXPIFS-UHFFFAOYSA-N
XLogP6.00
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.70
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one (CID 3481197) is 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is VUGLPIVVSXPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClNO2S/c19-12-3-6-16-11(7-12)8-14(18(22)23-16)15-9-24-17(21-15)10-1-4-13(20)5-2-10/h1-9H.
What are the key properties of 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one?
6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 418.70 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).