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

C31H24ClFN2O2S — CID 126085922

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

(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126085922) has the molecular formula C31H24ClFN2O2S and a molecular weight of 543.06 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126085922
• Molecular Formula: C31H24ClFN2O2S
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.12
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C31H24ClFN2O2S/c32-27-17-25(13-16-28(27)37-21-24-11-14-26(33)15-12-24)18-29-30(36)35(20-23-9-5-2-6-10-23)31(38-29)34-19-22-7-3-1-4-8-22/h1-18H,19-21H2/b29-18+,34-31-
• InChIKey: KYFYDNSODKGDDS-OGYQRLPCSA-N
• XLogP: 7.73
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	7.73
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-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126085922) is (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is KYFYDNSODKGDDS-OGYQRLPCSA-N. The full InChI is InChI=1S/C31H24ClFN2O2S/c32-27-17-25(13-16-28(27)37-21-24-11-14-26(33)15-12-24)18-29-30(36)35(20-23-9-5-2-6-10-23)31(38-29)34-19-22-7-3-1-4-8-22/h1-18H,19-21H2/b29-18+,34-31-.

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

(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 543.06 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).