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

C28H25N3O10S2 — CID 126176478

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

[4-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126176478) has the molecular formula C28H25N3O10S2 and a molecular weight of 627.65 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(4-ethoxyanilino)-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-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126176478
• Molecular Formula: C28H25N3O10S2
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.10
• IUPAC Name: [4-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H25N3O10S2/c1-4-40-20-9-7-19(8-10-20)29-26(32)16-30-27(33)25(42-28(30)34)14-18-6-12-23(24(13-18)39-3)41-43(37,38)21-11-5-17(2)22(15-21)31(35)36/h5-15H,4,16H2,1-3H3,(H,29,32)/b25-14-
• InChIKey: UQNDYXKAVQCVHF-QFEZKATASA-N
• XLogP: 4.75
• TPSA: 171.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(4-ethoxyanilino)-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-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126176478) is [4-[(Z)-[3-[2-(4-ethoxyanilino)-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-ethoxyanilino)-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-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)c(OC)c3)C2=O)cc1.

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

The InChIKey is UQNDYXKAVQCVHF-QFEZKATASA-N. The full InChI is InChI=1S/C28H25N3O10S2/c1-4-40-20-9-7-19(8-10-20)29-26(32)16-30-27(33)25(42-28(30)34)14-18-6-12-23(24(13-18)39-3)41-43(37,38)21-11-5-17(2)22(15-21)31(35)36/h5-15H,4,16H2,1-3H3,(H,29,32)/b25-14-.

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

[4-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 627.65 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126176478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).