4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile

C27H18F2N4O3S — CID 146597903

About 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile

4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 146597903) has the molecular formula C27H18F2N4O3S and a molecular weight of 516.53 g/mol. Its IUPAC name is 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
• PubChem CID: 146597903
• Molecular Formula: C27H18F2N4O3S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.11
• IUPAC Name: 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1c1ccc(CN2C(=O)c3ccccc3C2=O)c(F)c1
• InChI: InChI=1S/C27H18F2N4O3S/c1-27(2)25(36)32(17-9-7-15(13-30)21(28)11-17)26(37)33(27)18-10-8-16(22(29)12-18)14-31-23(34)19-5-3-4-6-20(19)24(31)35/h3-12H,14H2,1-2H3
• InChIKey: ZKSVYDCVDBBBGG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile (CID 146597903) is 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1c1ccc(CN2C(=O)c3ccccc3C2=O)c(F)c1.

What is the InChIKey of 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?

The InChIKey is ZKSVYDCVDBBBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3S/c1-27(2)25(36)32(17-9-7-15(13-30)21(28)11-17)26(37)33(27)18-10-8-16(22(29)12-18)14-31-23(34)19-5-3-4-6-20(19)24(31)35/h3-12H,14H2,1-2H3.

What are the key properties of 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?

4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 516.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146597903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).