(5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C28H24FN3O3S — CID 126139865

About (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126139865) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126139865
• Molecular Formula: C28H24FN3O3S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.15
• IUPAC Name: (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4F)c4ccccc34)NC2=S)cc1
• InChI: InChI=1S/C28H24FN3O3S/c1-2-34-21-13-11-20(12-14-21)32-27(33)24(30-28(32)36)17-19-18-31(25-9-5-3-7-22(19)25)15-16-35-26-10-6-4-8-23(26)29/h3-14,17-18H,2,15-16H2,1H3,(H,30,36)/b24-17-
• InChIKey: LLTDVVKYUZKZBT-ULJHMMPZSA-N
• XLogP: 5.52
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.52
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 (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126139865) is (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4F)c4ccccc34)NC2=S)cc1.

What is the InChIKey of (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is LLTDVVKYUZKZBT-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c1-2-34-21-13-11-20(12-14-21)32-27(33)24(30-28(32)36)17-19-18-31(25-9-5-3-7-22(19)25)15-16-35-26-10-6-4-8-23(26)29/h3-14,17-18H,2,15-16H2,1H3,(H,30,36)/b24-17-.

What are the key properties of (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 501.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126139865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).