ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate

C26H26FN3O4S — CID 157411486

About ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate

ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 157411486) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate
• PubChem CID: 157411486
• Molecular Formula: C26H26FN3O4S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(C(=O)OCC)CC4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C26H26FN3O4S/c1-6-33-23(32)26(11-12-26)15-34-21-10-8-18(14-19(21)27)30-24(35)29(22(31)25(30,3)4)17-7-9-20(28-5)16(2)13-17/h7-10,13-14H,6,11-12,15H2,1-4H3
• InChIKey: XHOKQJSVHXSWIK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate (CID 157411486) is ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(C(=O)OCC)CC4)c(F)c3)C2=S)cc1C.

What is the InChIKey of ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate?

The InChIKey is XHOKQJSVHXSWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-6-33-23(32)26(11-12-26)15-34-21-10-8-18(14-19(21)27)30-24(35)29(22(31)25(30,3)4)17-7-9-20(28-5)16(2)13-17/h7-10,13-14H,6,11-12,15H2,1-4H3.

What are the key properties of ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate?

ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157411486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).