[4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C30H20BrCl3N2O4S2 — CID 126085309

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

[4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126085309) has the molecular formula C30H20BrCl3N2O4S2 and a molecular weight of 722.90 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126085309
• Molecular Formula: C30H20BrCl3N2O4S2
• Molecular Weight: 722.90 g/mol
• Exact Mass: 719.91
• IUPAC Name: [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3OS(=O)(=O)c3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C30H20BrCl3N2O4S2/c1-17-3-8-22(15-25(17)33)35-30-36(23-9-4-18(2)26(34)16-23)29(37)28(41-30)14-19-13-20(31)5-12-27(19)40-42(38,39)24-10-6-21(32)7-11-24/h3-16H,1-2H3/b28-14+,35-30-
• InChIKey: JJJPCBAWXKQMLR-KUEBGGHKSA-N
• XLogP: 9.60
• TPSA: 76.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.90
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
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 [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126085309) is [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3OS(=O)(=O)c3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is JJJPCBAWXKQMLR-KUEBGGHKSA-N. The full InChI is InChI=1S/C30H20BrCl3N2O4S2/c1-17-3-8-22(15-25(17)33)35-30-36(23-9-4-18(2)26(34)16-23)29(37)28(41-30)14-19-13-20(31)5-12-27(19)40-42(38,39)24-10-6-21(32)7-11-24/h3-16H,1-2H3/b28-14+,35-30-.

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

[4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 722.90 g/mol, XLogP of 9.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126085309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).