(5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C27H25BrN2O3S — CID 126008751

About (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126008751) has the molecular formula C27H25BrN2O3S and a molecular weight of 537.48 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126008751
• Molecular Formula: C27H25BrN2O3S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.08
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(Br)cc1OC
• InChI: InChI=1S/C27H25BrN2O3S/c1-3-33-24-14-21(22(28)16-23(24)32-2)15-25-26(31)30(18-20-12-8-5-9-13-20)27(34-25)29-17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3/b25-15+,29-27-
• InChIKey: YEBCYMLHRVYEAS-DMAPRCRCSA-N
• XLogP: 6.53
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126008751) is (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(Br)cc1OC.

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

The InChIKey is YEBCYMLHRVYEAS-DMAPRCRCSA-N. The full InChI is InChI=1S/C27H25BrN2O3S/c1-3-33-24-14-21(22(28)16-23(24)32-2)15-25-26(31)30(18-20-12-8-5-9-13-20)27(34-25)29-17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3/b25-15+,29-27-.

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

(5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 537.48 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126008751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).