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

C26H22Br2N2O2S — CID 126093583

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

(5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126093583) has the molecular formula C26H22Br2N2O2S and a molecular weight of 586.35 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126093583
• Molecular Formula: C26H22Br2N2O2S
• Molecular Weight: 586.35 g/mol
• Exact Mass: 583.98
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C26H22Br2N2O2S/c1-2-32-24-20(13-21(27)15-22(24)28)14-23-25(31)30(17-19-11-7-4-8-12-19)26(33-23)29-16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3/b23-14+,29-26-
• InChIKey: HFVHVJCLWYUONO-YHSWEDCKSA-N
• XLogP: 7.28
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.35
LogP ≤ 5	7.28
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-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126093583) is (5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O.

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

The InChIKey is HFVHVJCLWYUONO-YHSWEDCKSA-N. The full InChI is InChI=1S/C26H22Br2N2O2S/c1-2-32-24-20(13-21(27)15-22(24)28)14-23-25(31)30(17-19-11-7-4-8-12-19)26(33-23)29-16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3/b23-14+,29-26-.

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

(5E)-3-benzyl-2-benzylimino-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 586.35 g/mol, XLogP of 7.28, 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-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).