methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C26H19BrClFN2O4S — CID 126057568

About methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126057568) has the molecular formula C26H19BrClFN2O4S and a molecular weight of 589.87 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126057568
• Molecular Formula: C26H19BrClFN2O4S
• Molecular Weight: 589.87 g/mol
• Exact Mass: 587.99
• IUPAC Name: methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H19BrClFN2O4S/c1-34-24(32)14-30-22(25(33)31(26(30)36)21-9-5-19(28)6-10-21)13-17-12-18(27)4-11-23(17)35-15-16-2-7-20(29)8-3-16/h2-13H,14-15H2,1H3/b22-13-
• InChIKey: AXUGYVVGYJPLAO-XKZIYDEJSA-N
• XLogP: 5.97
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126057568) is methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(F)cc1.

What is the InChIKey of methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is AXUGYVVGYJPLAO-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H19BrClFN2O4S/c1-34-24(32)14-30-22(25(33)31(26(30)36)21-9-5-19(28)6-10-21)13-17-12-18(27)4-11-23(17)35-15-16-2-7-20(29)8-3-16/h2-13H,14-15H2,1H3/b22-13-.

What are the key properties of methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 589.87 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126057568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).