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

C24H19ClFN3O2S — CID 3681133

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

2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 3681133) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 3681133
• Molecular Formula: C24H19ClFN3O2S
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.09
• IUPAC Name: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H19ClFN3O2S/c25-17-6-12-20(13-7-17)29-23(31)21(14-22(30)27-19-10-8-18(26)9-11-19)28(24(29)32)15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,27,30)
• InChIKey: DQBZBDCQGSUIJC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.01
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-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 3681133) is 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1.

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

The InChIKey is DQBZBDCQGSUIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c25-17-6-12-20(13-7-17)29-23(31)21(14-22(30)27-19-10-8-18(26)9-11-19)28(24(29)32)15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,27,30).

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

2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 467.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3681133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).