(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C24H17Cl3N2O3S — CID 19545893

About (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545893) has the molecular formula C24H17Cl3N2O3S and a molecular weight of 519.84 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19545893
• Molecular Formula: C24H17Cl3N2O3S
• Molecular Weight: 519.84 g/mol
• Exact Mass: 518.00
• IUPAC Name: (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C24H17Cl3N2O3S/c1-31-21-8-7-14(9-15(21)13-32-22-18(26)11-16(25)12-19(22)27)10-20-23(30)29(24(33)28-20)17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H,28,33)/b20-10+
• InChIKey: MBAIJWJKTHXCST-KEBDBYFISA-N
• XLogP: 6.50
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.84
LogP ≤ 5	6.50
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-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 19545893) is (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MBAIJWJKTHXCST-KEBDBYFISA-N. The full InChI is InChI=1S/C24H17Cl3N2O3S/c1-31-21-8-7-14(9-15(21)13-32-22-18(26)11-16(25)12-19(22)27)10-20-23(30)29(24(33)28-20)17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H,28,33)/b20-10+.

What are the key properties of (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 519.84 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).