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

C25H20ClFN2O3S — CID 19545817

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

(5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545817) has the molecular formula C25H20ClFN2O3S and a molecular weight of 482.96 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19545817
• Molecular Formula: C25H20ClFN2O3S
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.09
• IUPAC Name: (5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C25H20ClFN2O3S/c1-15-11-20(8-9-21(15)26)32-14-17-12-16(3-10-23(17)31-2)13-22-24(30)29(25(33)28-22)19-6-4-18(27)5-7-19/h3-13H,14H2,1-2H3,(H,28,33)/b22-13+
• InChIKey: LTAGGTONWJNHJH-LPYMAVHISA-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-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 19545817) is (5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(Cl)c(C)c1.

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

The InChIKey is LTAGGTONWJNHJH-LPYMAVHISA-N. The full InChI is InChI=1S/C25H20ClFN2O3S/c1-15-11-20(8-9-21(15)26)32-14-17-12-16(3-10-23(17)31-2)13-22-24(30)29(25(33)28-22)19-6-4-18(27)5-7-19/h3-13H,14H2,1-2H3,(H,28,33)/b22-13+.

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

(5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-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-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).