(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H19Cl2FINO4S — CID 124640776

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640776) has the molecular formula C26H19Cl2FINO4S and a molecular weight of 658.32 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640776
• Molecular Formula: C26H19Cl2FINO4S
• Molecular Weight: 658.32 g/mol
• Exact Mass: 656.94
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H19Cl2FINO4S/c1-2-34-22-11-15(10-21(30)24(22)35-14-16-6-3-4-7-18(16)27)12-23-25(32)31(26(33)36-23)13-17-19(28)8-5-9-20(17)29/h3-12H,2,13-14H2,1H3/b23-12+
• InChIKey: FGVOOZSAZMMRLD-FSJBWODESA-N
• XLogP: 7.95
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.32
LogP ≤ 5	7.95
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)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124640776) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is FGVOOZSAZMMRLD-FSJBWODESA-N. The full InChI is InChI=1S/C26H19Cl2FINO4S/c1-2-34-22-11-15(10-21(30)24(22)35-14-16-6-3-4-7-18(16)27)12-23-25(32)31(26(33)36-23)13-17-19(28)8-5-9-20(17)29/h3-12H,2,13-14H2,1H3/b23-12+.

What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 658.32 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).