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

C26H19F3IN3O4S — CID 4091574

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide (PubChem CID 4091574) has the molecular formula C26H19F3IN3O4S and a molecular weight of 653.42 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-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 4091574
• Molecular Formula: C26H19F3IN3O4S
• Molecular Weight: 653.42 g/mol
• Exact Mass: 653.01
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide
• SMILES: O=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(I)cc1
• InChI: InChI=1S/C26H19F3IN3O4S/c27-26(28,29)16-2-1-3-19(11-16)33-24(35)20(12-23(34)31-18-7-5-17(30)6-8-18)32(25(33)38)13-15-4-9-21-22(10-15)37-14-36-21/h1-11,20H,12-14H2,(H,31,34)
• InChIKey: KGYOPGZRCLTWEL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.42
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-iodophenyl)acetamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide (CID 4091574) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide.

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-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide is O=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(I)cc1.

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

The InChIKey is KGYOPGZRCLTWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3IN3O4S/c27-26(28,29)16-2-1-3-19(11-16)33-24(35)20(12-23(34)31-18-7-5-17(30)6-8-18)32(25(33)38)13-15-4-9-21-22(10-15)37-14-36-21/h1-11,20H,12-14H2,(H,31,34).

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-(4-iodophenyl)acetamide?

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 653.42 g/mol, XLogP of 5.57, 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-(4-iodophenyl)acetamide is sourced from PubChem (CID 4091574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).