methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C28H27N3O4S — CID 4155392

About methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4155392) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4155392
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCCc2ccccc2)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-35-27(34)21-14-16-22(17-15-21)29-25(32)19-24-26(33)31(23-12-6-3-7-13-23)28(36)30(24)18-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-17,24H,8,11,18-19H2,1H3,(H,29,32)
• InChIKey: FNSFAAGHCOUHQU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4155392) is methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCCc2ccccc2)cc1.

What is the InChIKey of methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is FNSFAAGHCOUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-35-27(34)21-14-16-22(17-15-21)29-25(32)19-24-26(33)31(23-12-6-3-7-13-23)28(36)30(24)18-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-17,24H,8,11,18-19H2,1H3,(H,29,32).

What are the key properties of methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 501.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4155392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).