(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C23H23FINO5S — CID 126244288

About (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126244288) has the molecular formula C23H23FINO5S and a molecular weight of 571.41 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126244288
• Molecular Formula: C23H23FINO5S
• Molecular Weight: 571.41 g/mol
• Exact Mass: 571.03
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C23H23FINO5S/c1-3-30-19-12-16(13-20-22(27)26(23(28)32-20)9-4-10-29-2)11-18(25)21(19)31-14-15-5-7-17(24)8-6-15/h5-8,11-13H,3-4,9-10,14H2,1-2H3/b20-13+
• InChIKey: CALYQXVERWSLAH-DEDYPNTBSA-N
• XLogP: 5.48
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.41
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126244288) is (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OCc1ccc(F)cc1.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is CALYQXVERWSLAH-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H23FINO5S/c1-3-30-19-12-16(13-20-22(27)26(23(28)32-20)9-4-10-29-2)11-18(25)21(19)31-14-15-5-7-17(24)8-6-15/h5-8,11-13H,3-4,9-10,14H2,1-2H3/b20-13+.

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

(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 571.41 g/mol, XLogP of 5.48, 10 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-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126244288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).