(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C26H21FINO4S — CID 126211240

About (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126211240) has the molecular formula C26H21FINO4S and a molecular weight of 589.43 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126211240
• Molecular Formula: C26H21FINO4S
• Molecular Weight: 589.43 g/mol
• Exact Mass: 589.02
• IUPAC Name: (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C26H21FINO4S/c1-32-22-14-18(13-21(28)24(22)33-16-19-9-5-6-10-20(19)27)15-23-25(30)29(26(31)34-23)12-11-17-7-3-2-4-8-17/h2-10,13-15H,11-12,16H2,1H3/b23-15+
• InChIKey: FJOGFZPIZXCBES-HZHRSRAPSA-N
• XLogP: 6.30
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126211240) is (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc(I)c1OCc1ccccc1F.

What is the InChIKey of (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is FJOGFZPIZXCBES-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H21FINO4S/c1-32-22-14-18(13-21(28)24(22)33-16-19-9-5-6-10-20(19)27)15-23-25(30)29(26(31)34-23)12-11-17-7-3-2-4-8-17/h2-10,13-15H,11-12,16H2,1H3/b23-15+.

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

(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 589.43 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126211240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).