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

C22H23FN2O4S — CID 19547428

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

(5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547428) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19547428
• Molecular Formula: C22H23FN2O4S
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.14
• IUPAC Name: (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccccc3F)c2)NC1=S
• InChI: InChI=1S/C22H23FN2O4S/c1-27-11-5-10-25-21(26)18(24-22(25)30)13-15-8-9-19(28-2)16(12-15)14-29-20-7-4-3-6-17(20)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,24,30)/b18-13+
• InChIKey: JGPKUXALPKDPML-QGOAFFKASA-N
• XLogP: 3.51
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547428) is (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccccc3F)c2)NC1=S.

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

The InChIKey is JGPKUXALPKDPML-QGOAFFKASA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-27-11-5-10-25-21(26)18(24-22(25)30)13-15-8-9-19(28-2)16(12-15)14-29-20-7-4-3-6-17(20)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,24,30)/b18-13+.

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

(5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 430.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).