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

C24H17BrCl2N2O2S — CID 126038257

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

(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126038257) has the molecular formula C24H17BrCl2N2O2S and a molecular weight of 548.29 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126038257
• Molecular Formula: C24H17BrCl2N2O2S
• Molecular Weight: 548.29 g/mol
• Exact Mass: 545.96
• IUPAC Name: (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H17BrCl2N2O2S/c1-28-21(23(30)29(24(28)32)18-5-3-2-4-6-18)13-16-12-17(25)8-10-22(16)31-14-15-7-9-19(26)20(27)11-15/h2-13H,14H2,1H3/b21-13-
• InChIKey: AVAZLELSHKFODZ-BKUYFWCQSA-N
• XLogP: 6.94
• 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	548.29
LogP ≤ 5	6.94
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-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126038257) is (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is AVAZLELSHKFODZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O2S/c1-28-21(23(30)29(24(28)32)18-5-3-2-4-6-18)13-16-12-17(25)8-10-22(16)31-14-15-7-9-19(26)20(27)11-15/h2-13H,14H2,1H3/b21-13-.

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

(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 548.29 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126038257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).