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

C20H16FIN2O4S — CID 137024933

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

ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 137024933) has the molecular formula C20H16FIN2O4S and a molecular weight of 526.33 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
• PubChem CID: 137024933
• Molecular Formula: C20H16FIN2O4S
• Molecular Weight: 526.33 g/mol
• Exact Mass: 525.99
• IUPAC Name: ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I
• InChI: InChI=1S/C20H16FIN2O4S/c1-2-27-18(25)11-28-16-8-3-12(9-15(16)22)10-17-19(26)24-20(29-17)23-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,23,24,26)/b17-10+
• InChIKey: UMLQSFKAFPGINC-LICLKQGHSA-N
• XLogP: 4.26
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.33
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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 ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate (CID 137024933) is ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I.

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

The InChIKey is UMLQSFKAFPGINC-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16FIN2O4S/c1-2-27-18(25)11-28-16-8-3-12(9-15(16)22)10-17-19(26)24-20(29-17)23-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,23,24,26)/b17-10+.

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

ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 526.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 137024933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).