4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C26H22N2O3S — CID 6373327

About 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 6373327) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• PubChem CID: 6373327
• Molecular Formula: C26H22N2O3S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.14
• IUPAC Name: 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3ccc(C(=O)O)cc3)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C26H22N2O3S/c1-18-7-13-22(14-8-18)27-26-28(16-15-19-5-3-2-4-6-19)24(29)23(32-26)17-20-9-11-21(12-10-20)25(30)31/h2-14,17H,15-16H2,1H3,(H,30,31)/b23-17+,27-26-
• InChIKey: OQTDJJNPAGHXHE-LQLRGMOSSA-N
• XLogP: 5.54
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The IUPAC name of 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 6373327) is 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is Cc1ccc(/N=C2\S/C(=C/c3ccc(C(=O)O)cc3)C(=O)N2CCc2ccccc2)cc1.

What is the InChIKey of 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The InChIKey is OQTDJJNPAGHXHE-LQLRGMOSSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-18-7-13-22(14-8-18)27-26-28(16-15-19-5-3-2-4-6-19)24(29)23(32-26)17-20-9-11-21(12-10-20)25(30)31/h2-14,17H,15-16H2,1H3,(H,30,31)/b23-17+,27-26-.

What are the key properties of 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 6373327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).