4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C24H15BrClNO5S — CID 126195250

About 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126195250) has the molecular formula C24H15BrClNO5S and a molecular weight of 544.81 g/mol. Its IUPAC name is 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126195250
• Molecular Formula: C24H15BrClNO5S
• Molecular Weight: 544.81 g/mol
• Exact Mass: 542.95
• IUPAC Name: 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C24H15BrClNO5S/c25-17-5-10-20(32-13-14-1-3-15(4-2-14)23(29)30)16(11-17)12-21-22(28)27(24(31)33-21)19-8-6-18(26)7-9-19/h1-12H,13H2,(H,29,30)/b21-12+
• InChIKey: MRWAAHNZBZNTFH-CIAFOILYSA-N
• XLogP: 6.62
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126195250) is 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is MRWAAHNZBZNTFH-CIAFOILYSA-N. The full InChI is InChI=1S/C24H15BrClNO5S/c25-17-5-10-20(32-13-14-1-3-15(4-2-14)23(29)30)16(11-17)12-21-22(28)27(24(31)33-21)19-8-6-18(26)7-9-19/h1-12H,13H2,(H,29,30)/b21-12+.

What are the key properties of 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 544.81 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126195250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).