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

C24H18Br2N2O2S — CID 126093328

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

(5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126093328) has the molecular formula C24H18Br2N2O2S and a molecular weight of 558.30 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126093328
• Molecular Formula: C24H18Br2N2O2S
• Molecular Weight: 558.30 g/mol
• Exact Mass: 555.95
• IUPAC Name: (5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C24H18Br2N2O2S/c1-2-30-22-16(13-17(25)15-20(22)26)14-21-23(29)28(19-11-7-4-8-12-19)24(31-21)27-18-9-5-3-6-10-18/h3-15H,2H2,1H3/b21-14+,27-24-
• InChIKey: XQBYUIBYEATMNO-ZDGMEELJSA-N
• XLogP: 7.42
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.30
LogP ≤ 5	7.42
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-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126093328) is (5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O.

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

The InChIKey is XQBYUIBYEATMNO-ZDGMEELJSA-N. The full InChI is InChI=1S/C24H18Br2N2O2S/c1-2-30-22-16(13-17(25)15-20(22)26)14-21-23(29)28(19-11-7-4-8-12-19)24(31-21)27-18-9-5-3-6-10-18/h3-15H,2H2,1H3/b21-14+,27-24-.

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

(5E)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 558.30 g/mol, XLogP of 7.42, 5 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-ethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).