[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C22H14BrClN2O4S2 — CID 137073989

About [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 137073989) has the molecular formula C22H14BrClN2O4S2 and a molecular weight of 549.86 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 137073989
• Molecular Formula: C22H14BrClN2O4S2
• Molecular Weight: 549.86 g/mol
• Exact Mass: 547.93
• IUPAC Name: [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C22H14BrClN2O4S2/c23-18-12-14(6-11-19(18)30-32(28,29)17-9-7-15(24)8-10-17)13-20-21(27)26-22(31-20)25-16-4-2-1-3-5-16/h1-13H,(H,25,26,27)/b20-13-
• InChIKey: GTAFTEBWVBNVJL-MOSHPQCFSA-N
• XLogP: 5.76
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.86
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 137073989) is [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1.

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

The InChIKey is GTAFTEBWVBNVJL-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H14BrClN2O4S2/c23-18-12-14(6-11-19(18)30-32(28,29)17-9-7-15(24)8-10-17)13-20-21(27)26-22(31-20)25-16-4-2-1-3-5-16/h1-13H,(H,25,26,27)/b20-13-.

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

[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 549.86 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 137073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).