[4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate

C26H20IN3O9S2 — CID 126355878

About [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate

[4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126355878) has the molecular formula C26H20IN3O9S2 and a molecular weight of 709.50 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126355878
• Molecular Formula: C26H20IN3O9S2
• Molecular Weight: 709.50 g/mol
• Exact Mass: 708.97
• IUPAC Name: [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20IN3O9S2/c1-15-3-9-19(13-20(15)30(34)35)41(36,37)39-21-10-4-16(11-22(21)38-2)12-23-25(32)29(26(33)40-23)14-24(31)28-18-7-5-17(27)6-8-18/h3-13H,14H2,1-2H3,(H,28,31)/b23-12-
• InChIKey: XFRXEUNDWQLQNS-FMCGGJTJSA-N
• XLogP: 4.96
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.50
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126355878) is [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is XFRXEUNDWQLQNS-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20IN3O9S2/c1-15-3-9-19(13-20(15)30(34)35)41(36,37)39-21-10-4-16(11-22(21)38-2)12-23-25(32)29(26(33)40-23)14-24(31)28-18-7-5-17(27)6-8-18/h3-13H,14H2,1-2H3,(H,28,31)/b23-12-.

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

[4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 709.50 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).