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

C24H19BrN2O4S2 — CID 137020648

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

[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 137020648) has the molecular formula C24H19BrN2O4S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 137020648
• Molecular Formula: C24H19BrN2O4S2
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.00
• IUPAC Name: [2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(Br)c3)S2)cc1
• InChI: InChI=1S/C24H19BrN2O4S2/c1-15-3-8-18(9-4-15)26-24-27-23(28)22(32-24)14-17-7-12-21(20(25)13-17)31-33(29,30)19-10-5-16(2)6-11-19/h3-14H,1-2H3,(H,26,27,28)/b22-14-
• InChIKey: HIVYBJVJPUPJNL-HMAPJEAMSA-N
• XLogP: 5.73
• 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	543.46
LogP ≤ 5	5.73
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)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 137020648) is [2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(Br)c3)S2)cc1.

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

The InChIKey is HIVYBJVJPUPJNL-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H19BrN2O4S2/c1-15-3-8-18(9-4-15)26-24-27-23(28)22(32-24)14-17-7-12-21(20(25)13-17)31-33(29,30)19-10-5-16(2)6-11-19/h3-14H,1-2H3,(H,26,27,28)/b22-14-.

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

[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 543.46 g/mol, XLogP of 5.73, 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)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137020648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).