[2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

C22H14ClN3O6S2 — CID 137063561

About [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

[2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 137063561) has the molecular formula C22H14ClN3O6S2 and a molecular weight of 515.96 g/mol. Its IUPAC name is [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
• PubChem CID: 137063561
• Molecular Formula: C22H14ClN3O6S2
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.00
• IUPAC Name: [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
• SMILES: O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H14ClN3O6S2/c23-15-5-7-16(8-6-15)24-22-25-21(27)20(33-22)13-14-3-1-2-4-19(14)32-34(30,31)18-11-9-17(10-12-18)26(28)29/h1-13H,(H,24,25,27)/b20-13+
• InChIKey: FPPHIODIFQCZDE-DEDYPNTBSA-N
• XLogP: 4.91
• TPSA: 127.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (CID 137063561) is [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The canonical SMILES for [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The InChIKey is FPPHIODIFQCZDE-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H14ClN3O6S2/c23-15-5-7-16(8-6-15)24-22-25-21(27)20(33-22)13-14-3-1-2-4-19(14)32-34(30,31)18-11-9-17(10-12-18)26(28)29/h1-13H,(H,24,25,27)/b20-13+.

What are the key properties of [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

[2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 515.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 137063561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).