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

C28H28FN3O3S — CID 41201436

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

2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 41201436) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 41201436
• Molecular Formula: C28H28FN3O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccccc2F)cc1
• InChI: InChI=1S/C28H28FN3O3S/c1-2-35-23-14-12-22(13-15-23)30-26(33)18-25-27(34)32(19-20-8-4-3-5-9-20)28(36)31(25)17-16-21-10-6-7-11-24(21)29/h3-15,25H,2,16-19H2,1H3,(H,30,33)/t25-/m1/s1
• InChIKey: HXMXUHYKFITLCF-RUZDIDTESA-N
• XLogP: 4.79
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.79
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 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 41201436) is 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccccc2F)cc1.

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

The InChIKey is HXMXUHYKFITLCF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-2-35-23-14-12-22(13-15-23)30-26(33)18-25-27(34)32(19-20-8-4-3-5-9-20)28(36)31(25)17-16-21-10-6-7-11-24(21)29/h3-15,25H,2,16-19H2,1H3,(H,30,33)/t25-/m1/s1.

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

2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 505.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 41201436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).