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

C25H20ClFN2O3S — CID 19546381

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

(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546381) has the molecular formula C25H20ClFN2O3S and a molecular weight of 482.96 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546381
• Molecular Formula: C25H20ClFN2O3S
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.09
• IUPAC Name: (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1COc1ccc(F)cc1Cl
• InChI: InChI=1S/C25H20ClFN2O3S/c1-15-4-3-5-19(10-15)29-24(30)21(28-25(29)33)12-16-6-8-22(31-2)17(11-16)14-32-23-9-7-18(27)13-20(23)26/h3-13H,14H2,1-2H3,(H,28,33)/b21-12+
• InChIKey: UWEXDRCPFMOJTK-CIAFOILYSA-N
• XLogP: 5.64
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	5.64
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)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546381) is (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1COc1ccc(F)cc1Cl.

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

The InChIKey is UWEXDRCPFMOJTK-CIAFOILYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3S/c1-15-4-3-5-19(10-15)29-24(30)21(28-25(29)33)12-16-6-8-22(31-2)17(11-16)14-32-23-9-7-18(27)13-20(23)26/h3-13H,14H2,1-2H3,(H,28,33)/b21-12+.

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

(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 482.96 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).