[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate

C24H18BrN3O7S2 — CID 137043979

About [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate

[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 137043979) has the molecular formula C24H18BrN3O7S2 and a molecular weight of 604.46 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
• PubChem CID: 137043979
• Molecular Formula: C24H18BrN3O7S2
• Molecular Weight: 604.46 g/mol
• Exact Mass: 602.98
• IUPAC Name: [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18BrN3O7S2/c1-14-6-8-16(9-7-14)26-24-27-23(29)21(36-24)12-15-10-19(25)22(20(11-15)34-2)35-37(32,33)18-5-3-4-17(13-18)28(30)31/h3-13H,1-2H3,(H,26,27,29)/b21-12-
• InChIKey: JQWPXKDHTHDABW-MTJSOVHGSA-N
• XLogP: 5.33
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate?

The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate (CID 137043979) is [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate.

What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate?

The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate is COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate?

The InChIKey is JQWPXKDHTHDABW-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H18BrN3O7S2/c1-14-6-8-16(9-7-14)26-24-27-23(29)21(36-24)12-15-10-19(25)22(20(11-15)34-2)35-37(32,33)18-5-3-4-17(13-18)28(30)31/h3-13H,1-2H3,(H,26,27,29)/b21-12-.

What are the key properties of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate?

[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 604.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 137043979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).