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

C26H23Cl2N3O3S — CID 4199018

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

2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4199018) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 4199018
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-2-34-22-12-10-20(11-13-22)29-24(32)15-23-25(33)31(21-5-3-4-19(28)14-21)26(35)30(23)16-17-6-8-18(27)9-7-17/h3-14,23H,2,15-16H2,1H3,(H,29,32)
• InChIKey: MNAMHGVABVPCGO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	5.92
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-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 4199018) is 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(Cl)cc2)cc1.

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

The InChIKey is MNAMHGVABVPCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-2-34-22-12-10-20(11-13-22)29-24(32)15-23-25(33)31(21-5-3-4-19(28)14-21)26(35)30(23)16-17-6-8-18(27)9-7-17/h3-14,23H,2,15-16H2,1H3,(H,29,32).

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

2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 528.46 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4199018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).