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

C22H19FI2N2O4S — CID 126250557

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

ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate (PubChem CID 126250557) has the molecular formula C22H19FI2N2O4S and a molecular weight of 680.28 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 126250557
• Molecular Formula: C22H19FI2N2O4S
• Molecular Weight: 680.28 g/mol
• Exact Mass: 679.91
• IUPAC Name: ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1I
• InChI: InChI=1S/C22H19FI2N2O4S/c1-3-27-21(29)18(32-22(27)26-15-7-5-14(23)6-8-15)11-13-9-16(24)20(17(25)10-13)31-12-19(28)30-4-2/h5-11H,3-4,12H2,1-2H3/b18-11+,26-22-
• InChIKey: BPYPFQDVAXIRCU-QCAKGMMDSA-N
• XLogP: 5.60
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.28
LogP ≤ 5	5.60
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 ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate (CID 126250557) is ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1I.

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

The InChIKey is BPYPFQDVAXIRCU-QCAKGMMDSA-N. The full InChI is InChI=1S/C22H19FI2N2O4S/c1-3-27-21(29)18(32-22(27)26-15-7-5-14(23)6-8-15)11-13-9-16(24)20(17(25)10-13)31-12-19(28)30-4-2/h5-11H,3-4,12H2,1-2H3/b18-11+,26-22-.

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

ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 680.28 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126250557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).