[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C22H13Cl3N2O4S2 — CID 137074784

About [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 137074784) has the molecular formula C22H13Cl3N2O4S2 and a molecular weight of 539.85 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 137074784
• Molecular Formula: C22H13Cl3N2O4S2
• Molecular Weight: 539.85 g/mol
• Exact Mass: 537.94
• IUPAC Name: [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C22H13Cl3N2O4S2/c23-14-2-6-16(7-3-14)26-22-27-21(28)20(32-22)12-13-1-10-19(18(25)11-13)31-33(29,30)17-8-4-15(24)5-9-17/h1-12H,(H,26,27,28)/b20-12-
• InChIKey: QZIQESXTJLCOJG-NDENLUEZSA-N
• XLogP: 6.31
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.85
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 137074784) is [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1.

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

The InChIKey is QZIQESXTJLCOJG-NDENLUEZSA-N. The full InChI is InChI=1S/C22H13Cl3N2O4S2/c23-14-2-6-16(7-3-14)26-22-27-21(28)20(32-22)12-13-1-10-19(18(25)11-13)31-33(29,30)17-8-4-15(24)5-9-17/h1-12H,(H,26,27,28)/b20-12-.

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

[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 539.85 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 137074784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).