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

C23H16ClFN2O2S — CID 135486924

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

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135486924) has the molecular formula C23H16ClFN2O2S and a molecular weight of 438.91 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135486924
• Molecular Formula: C23H16ClFN2O2S
• Molecular Weight: 438.91 g/mol
• Exact Mass: 438.06
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccccc2F)SC1=Cc1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H16ClFN2O2S/c24-17-9-5-16(6-10-17)14-29-18-11-7-15(8-12-18)13-21-22(28)27-23(30-21)26-20-4-2-1-3-19(20)25/h1-13H,14H2,(H,26,27,28)
• InChIKey: BOYKYXGIANFVJJ-UHFFFAOYSA-N
• XLogP: 5.95
• 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	438.91
LogP ≤ 5	5.95
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 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135486924) is 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2F)SC1=Cc1ccc(OCc2ccc(Cl)cc2)cc1.

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

The InChIKey is BOYKYXGIANFVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2S/c24-17-9-5-16(6-10-17)14-29-18-11-7-15(8-12-18)13-21-22(28)27-23(30-21)26-20-4-2-1-3-19(20)25/h1-13H,14H2,(H,26,27,28).

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

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 438.91 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).