(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C23H22BrFN2O2S — CID 6522087

About (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6522087) has the molecular formula C23H22BrFN2O2S and a molecular weight of 489.41 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 6522087
• Molecular Formula: C23H22BrFN2O2S
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.06
• IUPAC Name: (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)NC(=S)N1C1CCCCC1
• InChI: InChI=1S/C23H22BrFN2O2S/c24-17-9-10-21(29-14-15-5-4-6-18(25)11-15)16(12-17)13-20-22(28)27(23(30)26-20)19-7-2-1-3-8-19/h4-6,9-13,19H,1-3,7-8,14H2,(H,26,30)/b20-13-
• InChIKey: WBEIRZFRNLGYBP-MOSHPQCFSA-N
• XLogP: 5.56
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 6522087) is (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)NC(=S)N1C1CCCCC1.

What is the InChIKey of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is WBEIRZFRNLGYBP-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22BrFN2O2S/c24-17-9-10-21(29-14-15-5-4-6-18(25)11-15)16(12-17)13-20-22(28)27(23(30)26-20)19-7-2-1-3-8-19/h4-6,9-13,19H,1-3,7-8,14H2,(H,26,30)/b20-13-.

What are the key properties of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 489.41 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6522087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).