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

C29H18Br2Cl2N2O2S — CID 5286343

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

(5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 5286343) has the molecular formula C29H18Br2Cl2N2O2S and a molecular weight of 689.26 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 5286343
• Molecular Formula: C29H18Br2Cl2N2O2S
• Molecular Weight: 689.26 g/mol
• Exact Mass: 685.88
• IUPAC Name: (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2Cl)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C29H18Br2Cl2N2O2S/c30-20-13-19(27(24(31)15-20)37-17-18-11-12-21(32)16-25(18)33)14-26-28(36)35(23-9-5-2-6-10-23)29(38-26)34-22-7-3-1-4-8-22/h1-16H,17H2/b26-14+,34-29-
• InChIKey: DMSYJOYMIWSSKW-WZMRIPMOSA-N
• XLogP: 9.91
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.26
LogP ≤ 5	9.91
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)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 5286343) is (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2Cl)S/C(=N\c2ccccc2)N1c1ccccc1.

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

The InChIKey is DMSYJOYMIWSSKW-WZMRIPMOSA-N. The full InChI is InChI=1S/C29H18Br2Cl2N2O2S/c30-20-13-19(27(24(31)15-20)37-17-18-11-12-21(32)16-25(18)33)14-26-28(36)35(23-9-5-2-6-10-23)29(38-26)34-22-7-3-1-4-8-22/h1-16H,17H2/b26-14+,34-29-.

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

(5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 689.26 g/mol, XLogP of 9.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5286343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).