methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C22H18I2N2O7S — CID 126348149

About methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126348149) has the molecular formula C22H18I2N2O7S and a molecular weight of 708.27 g/mol. Its IUPAC name is methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 126348149
• Molecular Formula: C22H18I2N2O7S
• Molecular Weight: 708.27 g/mol
• Exact Mass: 707.89
• IUPAC Name: methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC
• InChI: InChI=1S/C22H18I2N2O7S/c1-31-16-8-12(7-15(24)20(16)33-11-19(28)32-2)9-17-21(29)26(22(30)34-17)10-18(27)25-14-5-3-13(23)4-6-14/h3-9H,10-11H2,1-2H3,(H,25,27)/b17-9-
• InChIKey: DGQNQGGFODENLV-MFOYZWKCSA-N
• XLogP: 4.13
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.27
LogP ≤ 5	4.13
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-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126348149) is methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC.

What is the InChIKey of methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The InChIKey is DGQNQGGFODENLV-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H18I2N2O7S/c1-31-16-8-12(7-15(24)20(16)33-11-19(28)32-2)9-17-21(29)26(22(30)34-17)10-18(27)25-14-5-3-13(23)4-6-14/h3-9H,10-11H2,1-2H3,(H,25,27)/b17-9-.

What are the key properties of methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 708.27 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126348149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).