2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C27H24FN3O4S — CID 3837639

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 3837639) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 3837639
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CC1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H24FN3O4S/c28-20-7-9-21(10-8-20)29-25(32)15-22-26(33)30(13-12-18-4-2-1-3-5-18)27(36)31(22)16-19-6-11-23-24(14-19)35-17-34-23/h1-11,14,22H,12-13,15-17H2,(H,29,32)
• InChIKey: QAEFUVRKTNMRSA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.12
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-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 3837639) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is O=C(CC1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is QAEFUVRKTNMRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c28-20-7-9-21(10-8-20)29-25(32)15-22-26(33)30(13-12-18-4-2-1-3-5-18)27(36)31(22)16-19-6-11-23-24(14-19)35-17-34-23/h1-11,14,22H,12-13,15-17H2,(H,29,32).

What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 505.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3837639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).