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

C31H23Br2N3O4S — CID 126099719

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

(5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126099719) has the molecular formula C31H23Br2N3O4S and a molecular weight of 693.42 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126099719
• Molecular Formula: C31H23Br2N3O4S
• Molecular Weight: 693.42 g/mol
• Exact Mass: 690.98
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C31H23Br2N3O4S/c32-26-15-24(16-27(33)29(26)40-20-23-11-13-25(14-12-23)36(38)39)17-28-30(37)35(19-22-9-5-2-6-10-22)31(41-28)34-18-21-7-3-1-4-8-21/h1-17H,18-20H2/b28-17+,34-31-
• InChIKey: ZBUGDQMQLRFODU-ALXYROKWSA-N
• XLogP: 8.37
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.42
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126099719) is (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is ZBUGDQMQLRFODU-ALXYROKWSA-N. The full InChI is InChI=1S/C31H23Br2N3O4S/c32-26-15-24(16-27(33)29(26)40-20-23-11-13-25(14-12-23)36(38)39)17-28-30(37)35(19-22-9-5-2-6-10-22)31(41-28)34-18-21-7-3-1-4-8-21/h1-17H,18-20H2/b28-17+,34-31-.

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

(5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 693.42 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126099719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).