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

C25H20F2N2O2S — CID 126244976

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126244976) has the molecular formula C25H20F2N2O2S and a molecular weight of 450.51 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126244976
• Molecular Formula: C25H20F2N2O2S
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.12
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C25H20F2N2O2S/c1-2-29-24(30)23(32-25(29)28-21-10-8-19(26)9-11-21)15-17-6-12-22(13-7-17)31-16-18-4-3-5-20(27)14-18/h3-15H,2,16H2,1H3/b23-15+,28-25-
• InChIKey: NULNOWPFTVXBMR-GFVVYQSLSA-N
• XLogP: 6.17
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126244976) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is NULNOWPFTVXBMR-GFVVYQSLSA-N. The full InChI is InChI=1S/C25H20F2N2O2S/c1-2-29-24(30)23(32-25(29)28-21-10-8-19(26)9-11-21)15-17-6-12-22(13-7-17)31-16-18-4-3-5-20(27)14-18/h3-15H,2,16H2,1H3/b23-15+,28-25-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 450.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126244976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).