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

C23H16F2N2O2S — CID 137079886

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

(5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137079886) has the molecular formula C23H16F2N2O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137079886
• Molecular Formula: C23H16F2N2O2S
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.09
• IUPAC Name: (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cccc(OCc2ccccc2F)c1
• InChI: InChI=1S/C23H16F2N2O2S/c24-17-8-10-18(11-9-17)26-23-27-22(28)21(30-23)13-15-4-3-6-19(12-15)29-14-16-5-1-2-7-20(16)25/h1-13H,14H2,(H,26,27,28)/b21-13+
• InChIKey: BDVLJPUBYNPEDZ-FYJGNVAPSA-N
• XLogP: 5.44
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137079886) is (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cccc(OCc2ccccc2F)c1.

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

The InChIKey is BDVLJPUBYNPEDZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16F2N2O2S/c24-17-8-10-18(11-9-17)26-23-27-22(28)21(30-23)13-15-4-3-6-19(12-15)29-14-16-5-1-2-7-20(16)25/h1-13H,14H2,(H,26,27,28)/b21-13+.

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

(5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 422.46 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).