[2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate

C31H23BrCl2N2O5S2 — CID 126089497

About [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate

[2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate (PubChem CID 126089497) has the molecular formula C31H23BrCl2N2O5S2 and a molecular weight of 718.48 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
• PubChem CID: 126089497
• Molecular Formula: C31H23BrCl2N2O5S2
• Molecular Weight: 718.48 g/mol
• Exact Mass: 715.96
• IUPAC Name: [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H23BrCl2N2O5S2/c1-18-9-11-21(16-25(18)33)35-31-36(22-12-10-19(2)26(34)17-22)30(37)28(42-31)15-20-13-24(32)29(27(14-20)40-3)41-43(38,39)23-7-5-4-6-8-23/h4-17H,1-3H3/b28-15+,35-31-
• InChIKey: RZWQHPQVSRAWKM-RUSCDZRNSA-N
• XLogP: 8.96
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.48
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate?

The IUPAC name of [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate (CID 126089497) is [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

What is the SMILES notation for [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate?

The canonical SMILES for [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OS(=O)(=O)c1ccccc1.

What is the InChIKey of [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate?

The InChIKey is RZWQHPQVSRAWKM-RUSCDZRNSA-N. The full InChI is InChI=1S/C31H23BrCl2N2O5S2/c1-18-9-11-21(16-25(18)33)35-31-36(22-12-10-19(2)26(34)17-22)30(37)28(42-31)15-20-13-24(32)29(27(14-20)40-3)41-43(38,39)23-7-5-4-6-8-23/h4-17H,1-3H3/b28-15+,35-31-.

What are the key properties of [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate?

[2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate has a molecular weight of 718.48 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126089497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).