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

C26H21N3O8S3 — CID 126164990

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

[4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126164990) has the molecular formula C26H21N3O8S3 and a molecular weight of 599.67 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126164990
• Molecular Formula: C26H21N3O8S3
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.05
• IUPAC Name: [4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1
• InChI: InChI=1S/C26H21N3O8S3/c1-16-6-11-21(14-22(16)29(33)34)40(35,36)37-19-9-7-17(8-10-19)12-23-25(31)28(26(32)39-23)15-24(30)27-18-4-3-5-20(13-18)38-2/h3-14H,15H2,1-2H3,(H,27,30)/b23-12-
• InChIKey: YIZJRFYPEVRCIN-FMCGGJTJSA-N
• XLogP: 5.07
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126164990) is [4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1.

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

The InChIKey is YIZJRFYPEVRCIN-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H21N3O8S3/c1-16-6-11-21(14-22(16)29(33)34)40(35,36)37-19-9-7-17(8-10-19)12-23-25(31)28(26(32)39-23)15-24(30)27-18-4-3-5-20(13-18)38-2/h3-14H,15H2,1-2H3,(H,27,30)/b23-12-.

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

[4-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 599.67 g/mol, XLogP of 5.07, 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-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126164990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).