3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide

C25H18BrFN2O3S2 — CID 126111634

About 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide

3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 126111634) has the molecular formula C25H18BrFN2O3S2 and a molecular weight of 557.47 g/mol. Its IUPAC name is 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• PubChem CID: 126111634
• Molecular Formula: C25H18BrFN2O3S2
• Molecular Weight: 557.47 g/mol
• Exact Mass: 555.99
• IUPAC Name: 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• SMILES: CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O
• InChI: InChI=1S/C25H18BrFN2O3S2/c1-2-32-21-11-6-17(26)12-16(21)14-22-24(31)29(25(33)34-22)20-5-3-4-15(13-20)23(30)28-19-9-7-18(27)8-10-19/h3-14H,2H2,1H3,(H,28,30)/b22-14+
• InChIKey: MMBOIJFBEZFPRI-HYARGMPZSA-N
• XLogP: 6.64
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (CID 126111634) is 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

What is the SMILES notation for 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The canonical SMILES for 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O.

What is the InChIKey of 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The InChIKey is MMBOIJFBEZFPRI-HYARGMPZSA-N. The full InChI is InChI=1S/C25H18BrFN2O3S2/c1-2-32-21-11-6-17(26)12-16(21)14-22-24(31)29(25(33)34-22)20-5-3-4-15(13-20)23(30)28-19-9-7-18(27)8-10-19/h3-14H,2H2,1H3,(H,28,30)/b22-14+.

What are the key properties of 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 557.47 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 126111634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).