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

C26H23Cl2N3O3S — CID 4517482

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

N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4517482) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 4517482
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CCN2C(=S)N(c3cccc(Cl)c3)C(=O)C2CC(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-34-22-11-5-17(6-12-22)13-14-30-23(16-24(32)29-20-9-7-18(27)8-10-20)25(33)31(26(30)35)21-4-2-3-19(28)15-21/h2-12,15,23H,13-14,16H2,1H3,(H,29,32)
• InChIKey: MQEGVDFCTCEJJO-UHFFFAOYSA-N
• XLogP: 5.58
• 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	5.58
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 N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4517482) is N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

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

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

The InChIKey is MQEGVDFCTCEJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-34-22-11-5-17(6-12-22)13-14-30-23(16-24(32)29-20-9-7-18(27)8-10-20)25(33)31(26(30)35)21-4-2-3-19(28)15-21/h2-12,15,23H,13-14,16H2,1H3,(H,29,32).

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

N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 528.46 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4517482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).