4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H20F4N4O2S — CID 144626692

About 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 144626692) has the molecular formula C26H20F4N4O2S and a molecular weight of 528.53 g/mol. Its IUPAC name is 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 144626692
• Molecular Formula: C26H20F4N4O2S
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.12
• IUPAC Name: 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C/C(=C\C)N1Cc2cc(F)c(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2C1=O
• InChI: InChI=1S/C26H20F4N4O2S/c1-5-16(6-2)32-13-15-9-20(27)21(11-18(15)22(32)35)34-24(37)33(23(36)25(34,3)4)17-8-7-14(12-31)19(10-17)26(28,29)30/h5-11H,1,13H2,2-4H3/b16-6+
• InChIKey: NHUMSUQAJJPPEZ-OMCISZLKSA-N
• XLogP: 5.68
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 144626692) is 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C/C(=C\C)N1Cc2cc(F)c(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2C1=O.

What is the InChIKey of 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is NHUMSUQAJJPPEZ-OMCISZLKSA-N. The full InChI is InChI=1S/C26H20F4N4O2S/c1-5-16(6-2)32-13-15-9-20(27)21(11-18(15)22(32)35)34-24(37)33(23(36)25(34,3)4)17-8-7-14(12-31)19(10-17)26(28,29)30/h5-11H,1,13H2,2-4H3/b16-6+.

What are the key properties of 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 528.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-fluoro-3-oxo-2-[(3E)-penta-1,3-dien-3-yl]-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 144626692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).