2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide

C26H20F3N3O4S — CID 4067568

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide (PubChem CID 4067568) has the molecular formula C26H20F3N3O4S and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
• PubChem CID: 4067568
• Molecular Formula: C26H20F3N3O4S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.11
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
• SMILES: O=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccccc1
• InChI: InChI=1S/C26H20F3N3O4S/c27-26(28,29)17-5-4-8-19(12-17)32-24(34)20(13-23(33)30-18-6-2-1-3-7-18)31(25(32)37)14-16-9-10-21-22(11-16)36-15-35-21/h1-12,20H,13-15H2,(H,30,33)
• InChIKey: BTDSVXCDLXFVFF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.97
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-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide (CID 4067568) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide is O=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccccc1.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?

The InChIKey is BTDSVXCDLXFVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4S/c27-26(28,29)17-5-4-8-19(12-17)32-24(34)20(13-23(33)30-18-6-2-1-3-7-18)31(25(32)37)14-16-9-10-21-22(11-16)36-15-35-21/h1-12,20H,13-15H2,(H,30,33).

What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 527.52 g/mol, XLogP of 4.97, 6 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-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 4067568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).