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

C29H19Br2N3O4S — CID 126085880

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

(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126085880) has the molecular formula C29H19Br2N3O4S and a molecular weight of 665.36 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126085880
• Molecular Formula: C29H19Br2N3O4S
• Molecular Weight: 665.36 g/mol
• Exact Mass: 662.95
• IUPAC Name: (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C29H19Br2N3O4S/c30-21-15-20(27(25(31)17-21)38-18-19-11-13-24(14-12-19)34(36)37)16-26-28(35)33(23-9-5-2-6-10-23)29(39-26)32-22-7-3-1-4-8-22/h1-17H,18H2/b26-16+,32-29-
• InChIKey: BOQHOCZVTKTYAL-WZDACRMJSA-N
• XLogP: 8.51
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.36
LogP ≤ 5	8.51
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)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126085880) is (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1.

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

The InChIKey is BOQHOCZVTKTYAL-WZDACRMJSA-N. The full InChI is InChI=1S/C29H19Br2N3O4S/c30-21-15-20(27(25(31)17-21)38-18-19-11-13-24(14-12-19)34(36)37)16-26-28(35)33(23-9-5-2-6-10-23)29(39-26)32-22-7-3-1-4-8-22/h1-17H,18H2/b26-16+,32-29-.

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

(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 665.36 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).