methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate

C22H19FINO6S — CID 124663842

About methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate

methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 124663842) has the molecular formula C22H19FINO6S and a molecular weight of 571.36 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• PubChem CID: 124663842
• Molecular Formula: C22H19FINO6S
• Molecular Weight: 571.36 g/mol
• Exact Mass: 571.00
• IUPAC Name: methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C22H19FINO6S/c1-3-30-17-9-14(8-16(24)20(17)31-12-19(26)29-2)10-18-21(27)25(22(28)32-18)11-13-4-6-15(23)7-5-13/h4-10H,3,11-12H2,1-2H3/b18-10+
• InChIKey: NWYFMUIKFNZMET-VCHYOVAHSA-N
• XLogP: 4.62
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.36
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (CID 124663842) is methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is NWYFMUIKFNZMET-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H19FINO6S/c1-3-30-17-9-14(8-16(24)20(17)31-12-19(26)29-2)10-18-21(27)25(22(28)32-18)11-13-4-6-15(23)7-5-13/h4-10H,3,11-12H2,1-2H3/b18-10+.

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

methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 571.36 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 124663842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).