(5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H16F3NO4S — CID 2716248

About (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2716248) has the molecular formula C23H16F3NO4S and a molecular weight of 459.45 g/mol. Its IUPAC name is (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2716248
• Molecular Formula: C23H16F3NO4S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.08
• IUPAC Name: (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1CCOc1ccccc1
• InChI: InChI=1S/C23H16F3NO4S/c24-23(25,26)16-6-4-5-15(13-16)19-10-9-18(31-19)14-20-21(28)27(22(29)32-20)11-12-30-17-7-2-1-3-8-17/h1-10,13-14H,11-12H2/b20-14+
• InChIKey: QVPVQLDYAXHCER-XSFVSMFZSA-N
• XLogP: 6.08
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2716248) is (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1CCOc1ccccc1.

What is the InChIKey of (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QVPVQLDYAXHCER-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H16F3NO4S/c24-23(25,26)16-6-4-5-15(13-16)19-10-9-18(31-19)14-20-21(28)27(22(29)32-20)11-12-30-17-7-2-1-3-8-17/h1-10,13-14H,11-12H2/b20-14+.

What are the key properties of (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.45 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2716248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).