(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C26H26FIN2O5S — CID 126393306

About (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126393306) has the molecular formula C26H26FIN2O5S and a molecular weight of 624.47 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126393306
• Molecular Formula: C26H26FIN2O5S
• Molecular Weight: 624.47 g/mol
• Exact Mass: 624.06
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCc1cccc(F)c1
• InChI: InChI=1S/C26H26FIN2O5S/c1-2-34-21-13-18(12-20(28)24(21)35-16-17-7-6-8-19(27)11-17)14-22-25(32)30(26(33)36-22)15-23(31)29-9-4-3-5-10-29/h6-8,11-14H,2-5,9-10,15-16H2,1H3/b22-14-
• InChIKey: WATAAZRRFJPOHN-HMAPJEAMSA-N
• XLogP: 5.46
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 126393306) is (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCc1cccc(F)c1.

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

The InChIKey is WATAAZRRFJPOHN-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H26FIN2O5S/c1-2-34-21-13-18(12-20(28)24(21)35-16-17-7-6-8-19(27)11-17)14-22-25(32)30(26(33)36-22)15-23(31)29-9-4-3-5-10-29/h6-8,11-14H,2-5,9-10,15-16H2,1H3/b22-14-.

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

(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 624.47 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126393306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).