(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C25H20BrFN2O3S — CID 137139041

About (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137139041) has the molecular formula C25H20BrFN2O3S and a molecular weight of 527.42 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137139041
• Molecular Formula: C25H20BrFN2O3S
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.04
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccc(F)cc3)S2)cc1
• InChI: InChI=1S/C25H20BrFN2O3S/c1-2-31-21-10-8-20(9-11-21)28-25-29-24(30)23(33-25)14-17-13-18(26)5-12-22(17)32-15-16-3-6-19(27)7-4-16/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-14+
• InChIKey: BLXKJUXJBYDBIY-OEAKJJBVSA-N
• XLogP: 6.46
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137139041) is (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccc(F)cc3)S2)cc1.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is BLXKJUXJBYDBIY-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20BrFN2O3S/c1-2-31-21-10-8-20(9-11-21)28-25-29-24(30)23(33-25)14-17-13-18(26)5-12-22(17)32-15-16-3-6-19(27)7-4-16/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-14+.

What are the key properties of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 527.42 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137139041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).