4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H19F4N5O3S — CID 163415879

About 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163415879) has the molecular formula C26H19F4N5O3S and a molecular weight of 557.53 g/mol. Its IUPAC name is 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163415879
• Molecular Formula: C26H19F4N5O3S
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.11
• IUPAC Name: 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1noc(C)c1N1Cc2c(F)cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2C1=O
• InChI: InChI=1S/C26H19F4N5O3S/c1-12-21(13(2)38-32-12)33-11-18-17(22(33)36)7-16(9-20(18)27)35-24(39)34(23(37)25(35,3)4)15-6-5-14(10-31)19(8-15)26(28,29)30/h5-9H,11H2,1-4H3
• InChIKey: AEIQGWTXHVAHHC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 93.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	5.40
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 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163415879) is 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1noc(C)c1N1Cc2c(F)cc(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-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is AEIQGWTXHVAHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O3S/c1-12-21(13(2)38-32-12)33-11-18-17(22(33)36)7-16(9-20(18)27)35-24(39)34(23(37)25(35,3)4)15-6-5-14(10-31)19(8-15)26(28,29)30/h5-9H,11H2,1-4H3.

What are the key properties of 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 557.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163415879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).