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

C26H23BrClN3O3S — CID 3262682

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

N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3262682) has the molecular formula C26H23BrClN3O3S and a molecular weight of 572.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 3262682
• Molecular Formula: C26H23BrClN3O3S
• Molecular Weight: 572.91 g/mol
• Exact Mass: 571.03
• IUPAC Name: N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H23BrClN3O3S/c1-34-22-12-2-17(3-13-22)14-15-30-23(16-24(32)29-20-8-4-18(27)5-9-20)25(33)31(26(30)35)21-10-6-19(28)7-11-21/h2-13,23H,14-16H2,1H3,(H,29,32)
• InChIKey: ZPMGKAYZVGDBLM-UHFFFAOYSA-N
• XLogP: 5.68
• 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	572.91
LogP ≤ 5	5.68
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-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3262682) is N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(=O)Nc2ccc(Br)cc2)cc1.

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

The InChIKey is ZPMGKAYZVGDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O3S/c1-34-22-12-2-17(3-13-22)14-15-30-23(16-24(32)29-20-8-4-18(27)5-9-20)25(33)31(26(30)35)21-10-6-19(28)7-11-21/h2-13,23H,14-16H2,1H3,(H,29,32).

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

N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 572.91 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3262682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).