(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C27H24N2O5S — CID 126100241

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126100241) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126100241
• Molecular Formula: C27H24N2O5S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccc(OC)cc3)C1=O)OCO2
• InChI: InChI=1S/C27H24N2O5S/c1-3-32-22-15-24-23(33-17-34-24)13-19(22)14-25-26(30)29(16-18-9-11-21(31-2)12-10-18)27(35-25)28-20-7-5-4-6-8-20/h4-15H,3,16-17H2,1-2H3/b25-14+,28-27-
• InChIKey: BLYFLDCCPMHZEL-GZDTXLKOSA-N
• XLogP: 5.63
• TPSA: 69.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 126100241) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccc(OC)cc3)C1=O)OCO2.

What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is BLYFLDCCPMHZEL-GZDTXLKOSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-3-32-22-15-24-23(33-17-34-24)13-19(22)14-25-26(30)29(16-18-9-11-21(31-2)12-10-18)27(35-25)28-20-7-5-4-6-8-20/h4-15H,3,16-17H2,1-2H3/b25-14+,28-27-.

What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 488.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126100241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).