2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide

C27H26ClN3O2S — CID 25305135

About 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide

2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 25305135) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 25305135
• Molecular Formula: C27H26ClN3O2S
• Molecular Weight: 492.04 g/mol
• Exact Mass: 491.14
• IUPAC Name: 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCCc1ccccc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H26ClN3O2S/c28-22-13-15-23(16-14-22)29-25(32)18-24-26(33)31(19-21-10-5-2-6-11-21)27(34)30(24)17-7-12-20-8-3-1-4-9-20/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,29,32)/t24-/m0/s1
• InChIKey: YUWUPTSRCONQRA-DEOSSOPVSA-N
• XLogP: 5.30
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.04
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide (CID 25305135) is 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCCc1ccccc1)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is YUWUPTSRCONQRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c28-22-13-15-23(16-14-22)29-25(32)18-24-26(33)31(19-21-10-5-2-6-11-21)27(34)30(24)17-7-12-20-8-3-1-4-9-20/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,29,32)/t24-/m0/s1.

What are the key properties of 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide?

2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 492.04 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 25305135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).