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

C27H26ClN3O4S — CID 4189625

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

2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4189625) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 4189625
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CCN2C(=S)N(c3cccc(Cl)c3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H26ClN3O4S/c1-34-22-10-6-18(7-11-22)14-15-30-24(17-25(32)29-20-8-12-23(35-2)13-9-20)26(33)31(27(30)36)21-5-3-4-19(28)16-21/h3-13,16,24H,14-15,17H2,1-2H3,(H,29,32)
• InChIKey: MFNRQEIWEKZEFD-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 4189625) is 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(CCN2C(=S)N(c3cccc(Cl)c3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1.

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

The InChIKey is MFNRQEIWEKZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-34-22-10-6-18(7-11-22)14-15-30-24(17-25(32)29-20-8-12-23(35-2)13-9-20)26(33)31(27(30)36)21-5-3-4-19(28)16-21/h3-13,16,24H,14-15,17H2,1-2H3,(H,29,32).

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

2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 524.04 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4189625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).