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

C26H24N2O3S — CID 2263095

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

(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2263095) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 2263095
• Molecular Formula: C26H24N2O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.15
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C26H24N2O3S/c1-30-22-14-13-21(15-23(22)31-2)16-24-25(29)28(18-20-11-7-4-8-12-20)26(32-24)27-17-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3/b24-16+,27-26-
• InChIKey: LVNLWCCVSQOFEF-YCJCGMCGSA-N
• XLogP: 5.38
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.38
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-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2263095) is (5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC.

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

The InChIKey is LVNLWCCVSQOFEF-YCJCGMCGSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-30-22-14-13-21(15-23(22)31-2)16-24-25(29)28(18-20-11-7-4-8-12-20)26(32-24)27-17-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3/b24-16+,27-26-.

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

(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.38, 7 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-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2263095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).