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

C27H26FN3O4S — CID 3800681

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

2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 3800681) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 3800681
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(OC)c3)N(CCc3ccc(F)cc3)C2=S)cc1
• InChI: InChI=1S/C27H26FN3O4S/c1-34-22-12-10-21(11-13-22)31-26(33)24(17-25(32)29-20-4-3-5-23(16-20)35-2)30(27(31)36)15-14-18-6-8-19(28)9-7-18/h3-13,16,24H,14-15,17H2,1-2H3,(H,29,32)
• InChIKey: SMGMLRFDTONWBZ-UHFFFAOYSA-N
• XLogP: 4.42
• 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	507.59
LogP ≤ 5	4.42
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-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide (CID 3800681) is 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide is COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(OC)c3)N(CCc3ccc(F)cc3)C2=S)cc1.

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

The InChIKey is SMGMLRFDTONWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-34-22-12-10-21(11-13-22)31-26(33)24(17-25(32)29-20-4-3-5-23(16-20)35-2)30(27(31)36)15-14-18-6-8-19(28)9-7-18/h3-13,16,24H,14-15,17H2,1-2H3,(H,29,32).

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

2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 507.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3800681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).