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

C23H20N2O3S — CID 135486855

About 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (PubChem CID 135486855) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 135486855
• Molecular Formula: C23H20N2O3S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.12
• IUPAC Name: 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(C=C2S/C(=N\c3cccc4ccccc34)NC2=O)cc1OC
• InChI: InChI=1S/C23H20N2O3S/c1-3-28-19-12-11-15(13-20(19)27-2)14-21-22(26)25-23(29-21)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-14H,3H2,1-2H3,(H,24,25,26)
• InChIKey: HQRHFGDCXMWCBM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (CID 135486855) is 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is CCOc1ccc(C=C2S/C(=N\c3cccc4ccccc34)NC2=O)cc1OC.

What is the InChIKey of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?

The InChIKey is HQRHFGDCXMWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-3-28-19-12-11-15(13-20(19)27-2)14-21-22(26)25-23(29-21)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-14H,3H2,1-2H3,(H,24,25,26).

What are the key properties of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?

5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one has a molecular weight of 404.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).