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

C31H25NO5S — CID 126225872

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

(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126225872) has the molecular formula C31H25NO5S and a molecular weight of 523.61 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126225872
• Molecular Formula: C31H25NO5S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.15
• IUPAC Name: (5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C31H25NO5S/c1-2-36-28-17-21(13-15-27(28)37-20-22-12-14-23-8-6-7-11-25(23)16-22)18-29-30(34)32(31(35)38-29)19-26(33)24-9-4-3-5-10-24/h3-18H,2,19-20H2,1H3/b29-18+
• InChIKey: SYBWTQSYZJXJQC-RDRPBHBLSA-N
• XLogP: 6.74
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.74
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-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126225872) is (5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc2ccccc2c1.

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

The InChIKey is SYBWTQSYZJXJQC-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H25NO5S/c1-2-36-28-17-21(13-15-27(28)37-20-22-12-14-23-8-6-7-11-25(23)16-22)18-29-30(34)32(31(35)38-29)19-26(33)24-9-4-3-5-10-24/h3-18H,2,19-20H2,1H3/b29-18+.

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

(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 523.61 g/mol, XLogP of 6.74, 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-2-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126225872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).