2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C28H25FN4O3S — CID 25305708

About 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 25305708) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
• PubChem CID: 25305708
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
• SMILES: O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccc(N2CCCC2=O)cc1)Nc1ccccc1
• InChI: InChI=1S/C28H25FN4O3S/c29-20-10-14-23(15-11-20)33-27(36)24(17-25(34)30-21-5-2-1-3-6-21)32(28(33)37)18-19-8-12-22(13-9-19)31-16-4-7-26(31)35/h1-3,5-6,8-15,24H,4,7,16-18H2,(H,30,34)/t24-/m0/s1
• InChIKey: JFGOXRNRDAGEIW-DEOSSOPVSA-N
• XLogP: 4.48
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 25305708) is 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccc(N2CCCC2=O)cc1)Nc1ccccc1.

What is the InChIKey of 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The InChIKey is JFGOXRNRDAGEIW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c29-20-10-14-23(15-11-20)33-27(36)24(17-25(34)30-21-5-2-1-3-6-21)32(28(33)37)18-19-8-12-22(13-9-19)31-16-4-7-26(31)35/h1-3,5-6,8-15,24H,4,7,16-18H2,(H,30,34)/t24-/m0/s1.

What are the key properties of 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 516.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 25305708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).