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

C21H20BrFN2O3S — CID 126237759

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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126237759) has the molecular formula C21H20BrFN2O3S and a molecular weight of 479.37 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126237759
• Molecular Formula: C21H20BrFN2O3S
• Molecular Weight: 479.37 g/mol
• Exact Mass: 478.04
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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)c1OC
• InChI: InChI=1S/C21H20BrFN2O3S/c1-4-25-20(26)18(29-21(25)24-15-8-6-14(23)7-9-15)12-13-10-16(22)19(27-3)17(11-13)28-5-2/h6-12H,4-5H2,1-3H3/b18-12+,24-21-
• InChIKey: JXKQIWDSXAYVMT-NVEQVSHNSA-N
• XLogP: 5.62
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
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-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126237759) is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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)c1OC.

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

The InChIKey is JXKQIWDSXAYVMT-NVEQVSHNSA-N. The full InChI is InChI=1S/C21H20BrFN2O3S/c1-4-25-20(26)18(29-21(25)24-15-8-6-14(23)7-9-15)12-13-10-16(22)19(27-3)17(11-13)28-5-2/h6-12H,4-5H2,1-3H3/b18-12+,24-21-.

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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 479.37 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126237759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).