(5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C33H26FN3OS — CID 6372657

About (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6372657) has the molecular formula C33H26FN3OS and a molecular weight of 531.66 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 6372657
• Molecular Formula: C33H26FN3OS
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.18
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C33H26FN3OS/c34-28-17-15-26(16-18-28)21-36-23-27(29-13-7-8-14-30(29)36)19-31-32(38)37(22-25-11-5-2-6-12-25)33(39-31)35-20-24-9-3-1-4-10-24/h1-19,23H,20-22H2/b31-19+,35-33-
• InChIKey: SPARDBSDRJSHNK-RXLUXOEMSA-N
• XLogP: 7.50
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	7.50
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-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 6372657) is (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is SPARDBSDRJSHNK-RXLUXOEMSA-N. The full InChI is InChI=1S/C33H26FN3OS/c34-28-17-15-26(16-18-28)21-36-23-27(29-13-7-8-14-30(29)36)19-31-32(38)37(22-25-11-5-2-6-12-25)33(39-31)35-20-24-9-3-1-4-10-24/h1-19,23H,20-22H2/b31-19+,35-33-.

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

(5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 531.66 g/mol, XLogP of 7.50, 7 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-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6372657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).