(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C20H18BrFN2O3S — CID 126239261

About (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126239261) has the molecular formula C20H18BrFN2O3S and a molecular weight of 465.34 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126239261
• Molecular Formula: C20H18BrFN2O3S
• Molecular Weight: 465.34 g/mol
• Exact Mass: 464.02
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc(Br)c1O
• InChI: InChI=1S/C20H18BrFN2O3S/c1-3-24-19(26)17(28-20(24)23-14-7-5-13(22)6-8-14)11-12-9-15(21)18(25)16(10-12)27-4-2/h5-11,25H,3-4H2,1-2H3/b17-11+,23-20-
• InChIKey: DDKSTLGVTPFTSQ-BPRJVQAXSA-N
• XLogP: 5.32
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.34
LogP ≤ 5	5.32
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-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126239261) is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc(Br)c1O.

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

The InChIKey is DDKSTLGVTPFTSQ-BPRJVQAXSA-N. The full InChI is InChI=1S/C20H18BrFN2O3S/c1-3-24-19(26)17(28-20(24)23-14-7-5-13(22)6-8-14)11-12-9-15(21)18(25)16(10-12)27-4-2/h5-11,25H,3-4H2,1-2H3/b17-11+,23-20-.

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

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 465.34 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126239261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).