(5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H19ClFNO4S — CID 126064426

About (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126064426) has the molecular formula C25H19ClFNO4S and a molecular weight of 483.95 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126064426
• Molecular Formula: C25H19ClFNO4S
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.07
• IUPAC Name: (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H19ClFNO4S/c1-2-31-22-13-17(9-12-21(22)32-15-16-7-10-18(27)11-8-16)14-23-24(29)28(25(30)33-23)20-6-4-3-5-19(20)26/h3-14H,2,15H2,1H3/b23-14-
• InChIKey: RSEZVOWMRPSJLD-UCQKPKSFSA-N
• XLogP: 6.70
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	6.70
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 (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126064426) is (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(F)cc1.

What is the InChIKey of (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RSEZVOWMRPSJLD-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H19ClFNO4S/c1-2-31-22-13-17(9-12-21(22)32-15-16-7-10-18(27)11-8-16)14-23-24(29)28(25(30)33-23)20-6-4-3-5-19(20)26/h3-14H,2,15H2,1H3/b23-14-.

What are the key properties of (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 483.95 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126064426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).