[4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate

C28H23N3O11S2 — CID 126203352

About [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate

[4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126203352) has the molecular formula C28H23N3O11S2 and a molecular weight of 641.64 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126203352
• Molecular Formula: C28H23N3O11S2
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.08
• IUPAC Name: [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23N3O11S2/c1-16-3-6-19(14-20(16)31(35)36)44(37,38)42-22-7-4-17(11-23(22)39-2)12-25-27(33)30(28(34)43-25)15-26(32)29-18-5-8-21-24(13-18)41-10-9-40-21/h3-8,11-14H,9-10,15H2,1-2H3,(H,29,32)/b25-12-
• InChIKey: WPJHKVJDOQRHLZ-ROTLSHHCSA-N
• XLogP: 4.13
• TPSA: 180.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126203352) is [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?

The InChIKey is WPJHKVJDOQRHLZ-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H23N3O11S2/c1-16-3-6-19(14-20(16)31(35)36)44(37,38)42-22-7-4-17(11-23(22)39-2)12-25-27(33)30(28(34)43-25)15-26(32)29-18-5-8-21-24(13-18)41-10-9-40-21/h3-8,11-14H,9-10,15H2,1-2H3,(H,29,32)/b25-12-.

What are the key properties of [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?

[4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 641.64 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126203352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).