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

C23H20FIN2O7S — CID 126180976

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

methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 126180976) has the molecular formula C23H20FIN2O7S and a molecular weight of 614.39 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• PubChem CID: 126180976
• Molecular Formula: C23H20FIN2O7S
• Molecular Weight: 614.39 g/mol
• Exact Mass: 614.00
• IUPAC Name: methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C23H20FIN2O7S/c1-3-33-17-9-13(8-16(25)21(17)34-12-20(29)32-2)10-18-22(30)27(23(31)35-18)11-19(28)26-15-6-4-14(24)5-7-15/h4-10H,3,11-12H2,1-2H3,(H,26,28)/b18-10+
• InChIKey: OAXWUFAYKPBDMM-VCHYOVAHSA-N
• XLogP: 4.06
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.39
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (CID 126180976) is methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-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-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate?

The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is OAXWUFAYKPBDMM-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H20FIN2O7S/c1-3-33-17-9-13(8-16(25)21(17)34-12-20(29)32-2)10-18-22(30)27(23(31)35-18)11-19(28)26-15-6-4-14(24)5-7-15/h4-10H,3,11-12H2,1-2H3,(H,26,28)/b18-10+.

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

methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 614.39 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 126180976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).