(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C26H23FN2O4S — CID 19547458

About (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547458) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19547458
• Molecular Formula: C26H23FN2O4S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.14
• IUPAC Name: (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(F)cc4)c3)NC2=S)cc1
• InChI: InChI=1S/C26H23FN2O4S/c1-3-32-21-11-7-20(8-12-21)29-25(30)23(28-26(29)34)15-17-4-13-24(31-2)18(14-17)16-33-22-9-5-19(27)6-10-22/h4-15H,3,16H2,1-2H3,(H,28,34)/b23-15+
• InChIKey: LZEJUQFBINZSIR-HZHRSRAPSA-N
• XLogP: 5.07
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547458) is (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(F)cc4)c3)NC2=S)cc1.

What is the InChIKey of (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is LZEJUQFBINZSIR-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-3-32-21-11-7-20(8-12-21)29-25(30)23(28-26(29)34)15-17-4-13-24(31-2)18(14-17)16-33-22-9-5-19(27)6-10-22/h4-15H,3,16H2,1-2H3,(H,28,34)/b23-15+.

What are the key properties of (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 478.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).