2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile

C28H23FIN3O3S — CID 126235847

About 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile (PubChem CID 126235847) has the molecular formula C28H23FIN3O3S and a molecular weight of 627.48 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
• PubChem CID: 126235847
• Molecular Formula: C28H23FIN3O3S
• Molecular Weight: 627.48 g/mol
• Exact Mass: 627.05
• IUPAC Name: 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C28H23FIN3O3S/c1-3-33-27(34)25(37-28(33)32-22-11-9-21(29)10-12-22)15-18-13-23(30)26(24(14-18)35-4-2)36-17-20-8-6-5-7-19(20)16-31/h5-15H,3-4,17H2,1-2H3/b25-15+,32-28-
• InChIKey: SKNVFPJSQWSULV-RXILQIJYSA-N
• XLogP: 6.90
• TPSA: 74.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.48
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile (CID 126235847) is 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?

The InChIKey is SKNVFPJSQWSULV-RXILQIJYSA-N. The full InChI is InChI=1S/C28H23FIN3O3S/c1-3-33-27(34)25(37-28(33)32-22-11-9-21(29)10-12-22)15-18-13-23(30)26(24(14-18)35-4-2)36-17-20-8-6-5-7-19(20)16-31/h5-15H,3-4,17H2,1-2H3/b25-15+,32-28-.

What are the key properties of 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?

2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile has a molecular weight of 627.48 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126235847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).