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

C23H19BrClIN2O7S — CID 126201279

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

methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126201279) has the molecular formula C23H19BrClIN2O7S and a molecular weight of 709.74 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126201279
• Molecular Formula: C23H19BrClIN2O7S
• Molecular Weight: 709.74 g/mol
• Exact Mass: 707.88
• IUPAC Name: methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C23H19BrClIN2O7S/c1-3-34-17-7-12(6-16(26)21(17)35-11-20(30)33-2)8-18-22(31)28(23(32)36-18)10-19(29)27-13-4-5-14(24)15(25)9-13/h4-9H,3,10-11H2,1-2H3,(H,27,29)/b18-8+
• InChIKey: OZTXVKOVBKISOM-QGMBQPNBSA-N
• XLogP: 5.33
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.74
LogP ≤ 5	5.33
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-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126201279) is methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is OZTXVKOVBKISOM-QGMBQPNBSA-N. The full InChI is InChI=1S/C23H19BrClIN2O7S/c1-3-34-17-7-12(6-16(26)21(17)35-11-20(30)33-2)8-18-22(31)28(23(32)36-18)10-19(29)27-13-4-5-14(24)15(25)9-13/h4-9H,3,10-11H2,1-2H3,(H,27,29)/b18-8+.

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

methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 709.74 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126201279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).