(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C26H25NO5S — CID 126208786

About (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126208786) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126208786
• Molecular Formula: C26H25NO5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.15
• IUPAC Name: (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C26H25NO5S/c1-3-31-23-15-18(16-24-25(28)27(13-14-30-2)26(29)33-24)11-12-22(23)32-17-20-9-6-8-19-7-4-5-10-21(19)20/h4-12,15-16H,3,13-14,17H2,1-2H3/b24-16+
• InChIKey: ROOKFOSSDPTWEG-LFVJCYFKSA-N
• XLogP: 5.50
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126208786) is (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is ROOKFOSSDPTWEG-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-3-31-23-15-18(16-24-25(28)27(13-14-30-2)26(29)33-24)11-12-22(23)32-17-20-9-6-8-19-7-4-5-10-21(19)20/h4-12,15-16H,3,13-14,17H2,1-2H3/b24-16+.

What are the key properties of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 463.56 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126208786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).