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

C28H28FN3O4S — CID 3998515

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

N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3998515) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 3998515
• Molecular Formula: C28H28FN3O4S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2ccccc2F)cc1
• InChI: InChI=1S/C28H28FN3O4S/c1-3-36-23-12-8-20(9-13-23)30-26(33)18-25-27(34)32(21-10-14-22(35-2)15-11-21)28(37)31(25)17-16-19-6-4-5-7-24(19)29/h4-15,25H,3,16-18H2,1-2H3,(H,30,33)
• InChIKey: OJINIUMZYWEEKI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.81
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 N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3998515) is N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2ccccc2F)cc1.

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

The InChIKey is OJINIUMZYWEEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-3-36-23-12-8-20(9-13-23)30-26(33)18-25-27(34)32(21-10-14-22(35-2)15-11-21)28(37)31(25)17-16-19-6-4-5-7-24(19)29/h4-15,25H,3,16-18H2,1-2H3,(H,30,33).

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

N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 521.61 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3998515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).