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

C23H16BrClN2O4S2 — CID 137062835

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

[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 137062835) has the molecular formula C23H16BrClN2O4S2 and a molecular weight of 563.88 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 137062835
• Molecular Formula: C23H16BrClN2O4S2
• Molecular Weight: 563.88 g/mol
• Exact Mass: 561.94
• IUPAC Name: [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2Br)cc1
• InChI: InChI=1S/C23H16BrClN2O4S2/c1-14-2-9-18(10-3-14)33(29,30)31-20-11-4-15(12-19(20)24)13-21-22(28)27-23(32-21)26-17-7-5-16(25)6-8-17/h2-13H,1H3,(H,26,27,28)/b21-13+
• InChIKey: CTNUVEMEBPXAAY-FYJGNVAPSA-N
• XLogP: 6.07
• 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	563.88
LogP ≤ 5	6.07
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-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 137062835) is [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2Br)cc1.

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

The InChIKey is CTNUVEMEBPXAAY-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16BrClN2O4S2/c1-14-2-9-18(10-3-14)33(29,30)31-20-11-4-15(12-19(20)24)13-21-22(28)27-23(32-21)26-17-7-5-16(25)6-8-17/h2-13H,1H3,(H,26,27,28)/b21-13+.

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

[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 563.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137062835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).