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

C26H27IN2O8S — CID 126102091

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

ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 126102091) has the molecular formula C26H27IN2O8S and a molecular weight of 654.48 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• PubChem CID: 126102091
• Molecular Formula: C26H27IN2O8S
• Molecular Weight: 654.48 g/mol
• Exact Mass: 654.05
• IUPAC Name: ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C26H27IN2O8S/c1-4-34-18-9-7-17(8-10-18)28-22(30)14-29-25(32)21(38-26(29)33)13-16-11-19(27)24(20(12-16)35-5-2)37-15-23(31)36-6-3/h7-13H,4-6,14-15H2,1-3H3,(H,28,30)/b21-13+
• InChIKey: IQKMLCDOBRPKBE-FYJGNVAPSA-N
• XLogP: 4.71
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (CID 126102091) is ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC.

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

The InChIKey is IQKMLCDOBRPKBE-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H27IN2O8S/c1-4-34-18-9-7-17(8-10-18)28-22(30)14-29-25(32)21(38-26(29)33)13-16-11-19(27)24(20(12-16)35-5-2)37-15-23(31)36-6-3/h7-13H,4-6,14-15H2,1-3H3,(H,28,30)/b21-13+.

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

ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 654.48 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 126102091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).