(5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one

C36H33FN2O3S — CID 126097189

About (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126097189) has the molecular formula C36H33FN2O3S and a molecular weight of 592.74 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126097189
• Molecular Formula: C36H33FN2O3S
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.22
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C36H33FN2O3S/c1-3-11-30-20-29(21-32(41-4-2)34(30)42-25-28-16-18-31(37)19-17-28)22-33-35(40)39(24-27-14-9-6-10-15-27)36(43-33)38-23-26-12-7-5-8-13-26/h3,5-10,12-22H,1,4,11,23-25H2,2H3/b33-22+,38-36-
• InChIKey: OYEGYRPOSLVXOW-MXFBEKKISA-N
• XLogP: 8.20
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (CID 126097189) is (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is OYEGYRPOSLVXOW-MXFBEKKISA-N. The full InChI is InChI=1S/C36H33FN2O3S/c1-3-11-30-20-29(21-32(41-4-2)34(30)42-25-28-16-18-31(37)19-17-28)22-33-35(40)39(24-27-14-9-6-10-15-27)36(43-33)38-23-26-12-7-5-8-13-26/h3,5-10,12-22H,1,4,11,23-25H2,2H3/b33-22+,38-36-.

What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 592.74 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126097189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).