(5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C24H17Br2FN2O2S — CID 126036184

About (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126036184) has the molecular formula C24H17Br2FN2O2S and a molecular weight of 576.29 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126036184
• Molecular Formula: C24H17Br2FN2O2S
• Molecular Weight: 576.29 g/mol
• Exact Mass: 573.94
• IUPAC Name: (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
• InChI: InChI=1S/C24H17Br2FN2O2S/c1-28-21(23(30)29(24(28)32)18-8-3-2-4-9-18)13-16-11-19(25)22(20(26)12-16)31-14-15-6-5-7-17(27)10-15/h2-13H,14H2,1H3/b21-13-
• InChIKey: BEGKASJDNCJLCT-BKUYFWCQSA-N
• XLogP: 6.53
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.29
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126036184) is (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1.

What is the InChIKey of (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is BEGKASJDNCJLCT-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17Br2FN2O2S/c1-28-21(23(30)29(24(28)32)18-8-3-2-4-9-18)13-16-11-19(25)22(20(26)12-16)31-14-15-6-5-7-17(27)10-15/h2-13H,14H2,1H3/b21-13-.

What are the key properties of (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 576.29 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).