oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate

C23H17F4N3O4S — CID 174317514

About oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate

oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate (PubChem CID 174317514) has the molecular formula C23H17F4N3O4S and a molecular weight of 507.47 g/mol. Its IUPAC name is oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
• PubChem CID: 174317514
• Molecular Formula: C23H17F4N3O4S
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.09
• IUPAC Name: oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)OC2COC2)c(F)c1
• InChI: InChI=1S/C23H17F4N3O4S/c1-22(2)20(32)29(13-4-3-12(9-28)17(7-13)23(25,26)27)21(35)30(22)14-5-6-16(18(24)8-14)19(31)34-15-10-33-11-15/h3-8,15H,10-11H2,1-2H3
• InChIKey: YLORJAHCELFXAU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 82.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate?

The IUPAC name of oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate (CID 174317514) is oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate.

What is the SMILES notation for oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate?

The canonical SMILES for oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)OC2COC2)c(F)c1.

What is the InChIKey of oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate?

The InChIKey is YLORJAHCELFXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O4S/c1-22(2)20(32)29(13-4-3-12(9-28)17(7-13)23(25,26)27)21(35)30(22)14-5-6-16(18(24)8-14)19(31)34-15-10-33-11-15/h3-8,15H,10-11H2,1-2H3.

What are the key properties of oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate?

oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate has a molecular weight of 507.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 174317514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).