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

C24H16ClNO5S — CID 126202527

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

4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126202527) has the molecular formula C24H16ClNO5S and a molecular weight of 465.91 g/mol. Its IUPAC name is 4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126202527
• Molecular Formula: C24H16ClNO5S
• Molecular Weight: 465.91 g/mol
• Exact Mass: 465.04
• IUPAC Name: 4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C24H16ClNO5S/c25-18-9-11-19(12-10-18)26-22(27)21(32-24(26)30)13-17-3-1-2-4-20(17)31-14-15-5-7-16(8-6-15)23(28)29/h1-13H,14H2,(H,28,29)/b21-13+
• InChIKey: YQRYKOMKPOHBBM-FYJGNVAPSA-N
• XLogP: 5.86
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.91
LogP ≤ 5	5.86
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-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126202527) is 4-[[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-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.

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

The InChIKey is YQRYKOMKPOHBBM-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H16ClNO5S/c25-18-9-11-19(12-10-18)26-22(27)21(32-24(26)30)13-17-3-1-2-4-20(17)31-14-15-5-7-16(8-6-15)23(28)29/h1-13H,14H2,(H,28,29)/b21-13+.

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

4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 465.91 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126202527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).