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

C26H24N2O3S — CID 18830391

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

4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18830391) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18830391
• Molecular Formula: C26H24N2O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.15
• IUPAC Name: 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: Cc1ccccc1CC1S/C(=N\c2ccc(C(=O)O)cc2)N(CCc2ccccc2)C1=O
• InChI: InChI=1S/C26H24N2O3S/c1-18-7-5-6-10-21(18)17-23-24(29)28(16-15-19-8-3-2-4-9-19)26(32-23)27-22-13-11-20(12-14-22)25(30)31/h2-14,23H,15-17H2,1H3,(H,30,31)/b27-26-
• InChIKey: ZHBUQMXLVIGPOM-RQZHXJHFSA-N
• XLogP: 5.11
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18830391) is 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1ccccc1CC1S/C(=N\c2ccc(C(=O)O)cc2)N(CCc2ccccc2)C1=O.

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

The InChIKey is ZHBUQMXLVIGPOM-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-18-7-5-6-10-21(18)17-23-24(29)28(16-15-19-8-3-2-4-9-19)26(32-23)27-22-13-11-20(12-14-22)25(30)31/h2-14,23H,15-17H2,1H3,(H,30,31)/b27-26-.

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

4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 444.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18830391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).