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

C25H24ClNO5S — CID 126155405

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

3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126155405) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126155405
• Molecular Formula: C25H24ClNO5S
• Molecular Weight: 485.99 g/mol
• Exact Mass: 485.11
• IUPAC Name: 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)c1
• InChI: InChI=1S/C25H24ClNO5S/c26-20-12-17(9-10-21(20)32-15-18-7-4-8-19(11-18)24(29)30)13-22-23(28)27(25(31)33-22)14-16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14-15H2,(H,29,30)/b22-13+
• InChIKey: XTPACONKPIJZOL-LPYMAVHISA-N
• XLogP: 6.23
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.99
LogP ≤ 5	6.23
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 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126155405) is 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)c1.

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

The InChIKey is XTPACONKPIJZOL-LPYMAVHISA-N. The full InChI is InChI=1S/C25H24ClNO5S/c26-20-12-17(9-10-21(20)32-15-18-7-4-8-19(11-18)24(29)30)13-22-23(28)27(25(31)33-22)14-16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14-15H2,(H,29,30)/b22-13+.

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

3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 485.99 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126155405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).