(5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C24H19FN2O2S2 — CID 19545691

About (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545691) has the molecular formula C24H19FN2O2S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19545691
• Molecular Formula: C24H19FN2O2S2
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.09
• IUPAC Name: (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1cc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)ccc1CSc1ccccc1
• InChI: InChI=1S/C24H19FN2O2S2/c1-29-22-14-16(7-8-17(22)15-31-20-5-3-2-4-6-20)13-21-23(28)27(24(30)26-21)19-11-9-18(25)10-12-19/h2-14H,15H2,1H3,(H,26,30)/b21-13+
• InChIKey: LVUKMWPSYKOSIN-FYJGNVAPSA-N
• XLogP: 5.39
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545691) is (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)ccc1CSc1ccccc1.

What is the InChIKey of (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is LVUKMWPSYKOSIN-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H19FN2O2S2/c1-29-22-14-16(7-8-17(22)15-31-20-5-3-2-4-6-20)13-21-23(28)27(24(30)26-21)19-11-9-18(25)10-12-19/h2-14H,15H2,1H3,(H,26,30)/b21-13+.

What are the key properties of (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 450.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).