2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid

C24H22F3N3O6S — CID 145127188

About 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid

2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid (PubChem CID 145127188) has the molecular formula C24H22F3N3O6S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid
• PubChem CID: 145127188
• Molecular Formula: C24H22F3N3O6S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.12
• IUPAC Name: 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OOCCCOCC(=O)O)cc1
• InChI: InChI=1S/C24H22F3N3O6S/c1-23(2)21(33)29(17-5-4-15(13-28)19(12-17)24(25,26)27)22(37)30(23)16-6-8-18(9-7-16)36-35-11-3-10-34-14-20(31)32/h4-9,12H,3,10-11,14H2,1-2H3,(H,31,32)
• InChIKey: JFVWPXSRIHLEMW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 112.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid (CID 145127188) is 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid.

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

The canonical SMILES for 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OOCCCOCC(=O)O)cc1.

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

The InChIKey is JFVWPXSRIHLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6S/c1-23(2)21(33)29(17-5-4-15(13-28)19(12-17)24(25,26)27)22(37)30(23)16-6-8-18(9-7-16)36-35-11-3-10-34-14-20(31)32/h4-9,12H,3,10-11,14H2,1-2H3,(H,31,32).

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

2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid has a molecular weight of 537.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]peroxypropoxy]acetic acid is sourced from PubChem (CID 145127188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).