5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

C18H16BrNO4S — CID 10574222

IUPAC5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESCOc1ccc(C2SC(C)C(=O)N2c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H16BrNO4S/c1-10-16(21)20(15-8-5-12(19)9-14(15)18(22)23)17(25-10)11-3-6-13(24-2)7-4-11/h3-10,17H,1-2H3,(H,22,23)
InChIKeyAOCUWEVHFVVIPD-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.32
Rot. Bonds4

About 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 10574222) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID10574222
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESCOc1ccc(C2SC(C)C(=O)N2c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H16BrNO4S/c1-10-16(21)20(15-8-5-12(19)9-14(15)18(22)23)17(25-10)11-3-6-13(24-2)7-4-11/h3-10,17H,1-2H3,(H,22,23)
InChIKeyAOCUWEVHFVVIPD-UHFFFAOYSA-N
XLogP4.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid 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 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (CID 10574222) is 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is COc1ccc(C2SC(C)C(=O)N2c2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is AOCUWEVHFVVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-10-16(21)20(15-8-5-12(19)9-14(15)18(22)23)17(25-10)11-3-6-13(24-2)7-4-11/h3-10,17H,1-2H3,(H,22,23).
What are the key properties of 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 422.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 10574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).