2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C25H21Cl2N3O2S — CID 3457715

About 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 3457715) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
• PubChem CID: 3457715
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
• SMILES: O=C(CC1C(=O)N(c2cccc(Cl)c2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1
• InChI: InChI=1S/C25H21Cl2N3O2S/c26-18-11-9-17(10-12-18)13-14-29-22(16-23(31)28-20-6-2-1-3-7-20)24(32)30(25(29)33)21-8-4-5-19(27)15-21/h1-12,15,22H,13-14,16H2,(H,28,31)
• InChIKey: XVZVNHOVJWGHFF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	5.57
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-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 3457715) is 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is O=C(CC1C(=O)N(c2cccc(Cl)c2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1.

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

The InChIKey is XVZVNHOVJWGHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c26-18-11-9-17(10-12-18)13-14-29-22(16-23(31)28-20-6-2-1-3-7-20)24(32)30(25(29)33)21-8-4-5-19(27)15-21/h1-12,15,22H,13-14,16H2,(H,28,31).

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

2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 498.44 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 3457715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).