[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

C32H25N3O5S — CID 135853095

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (PubChem CID 135853095) has the molecular formula C32H25N3O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
• PubChem CID: 135853095
• Molecular Formula: C32H25N3O5S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.15
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
• SMILES: O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H25N3O5S/c36-27(23-13-11-22(12-14-23)21-7-3-1-4-8-21)20-40-31(39)24-15-17-26(18-16-24)33-29(37)19-28-30(38)35-32(41-28)34-25-9-5-2-6-10-25/h1-18,28H,19-20H2,(H,33,37)(H,34,35,38)
• InChIKey: YCIXMJUNFCZUCQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (CID 135853095) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

The InChIKey is YCIXMJUNFCZUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O5S/c36-27(23-13-11-22(12-14-23)21-7-3-1-4-8-21)20-40-31(39)24-15-17-26(18-16-24)33-29(37)19-28-30(38)35-32(41-28)34-25-9-5-2-6-10-25/h1-18,28H,19-20H2,(H,33,37)(H,34,35,38).

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate has a molecular weight of 563.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 135853095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).