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

C19H12BrNO3S — CID 3496084

IUPAC6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIInChI=1S/C19H12BrNO3S/c1-23-14-5-2-11(3-6-14)18-21-16(10-25-18)15-9-12-8-13(20)4-7-17(12)24-19(15)22/h2-10H,1H3
InChIKeyOYOYKEVUFJIPTN-UHFFFAOYSA-N
MW414.28 g/mol
LogP5.35
Rot. Bonds3

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

6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3496084) has the molecular formula C19H12BrNO3S and a molecular weight of 414.28 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3496084
Molecular FormulaC19H12BrNO3S
Molecular Weight414.28 g/mol
Exact Mass412.97
IUPAC Name6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIInChI=1S/C19H12BrNO3S/c1-23-14-5-2-11(3-6-14)18-21-16(10-25-18)15-9-12-8-13(20)4-7-17(12)24-19(15)22/h2-10H,1H3
InChIKeyOYOYKEVUFJIPTN-UHFFFAOYSA-N
XLogP5.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[2-(4-methoxyphenyl)-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-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one (CID 3496084) is 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one is COc1ccc(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is OYOYKEVUFJIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO3S/c1-23-14-5-2-11(3-6-14)18-21-16(10-25-18)15-9-12-8-13(20)4-7-17(12)24-19(15)22/h2-10H,1H3.
What are the key properties of 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 414.28 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3496084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).