[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate

C23H16ClNO5S3 — CID 50871576

About [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate

[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 50871576) has the molecular formula C23H16ClNO5S3 and a molecular weight of 518.04 g/mol. Its IUPAC name is [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
• PubChem CID: 50871576
• Molecular Formula: C23H16ClNO5S3
• Molecular Weight: 518.04 g/mol
• Exact Mass: 516.99
• IUPAC Name: [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H16ClNO5S3/c1-29-20-12-15(10-11-19(20)30-33(27,28)18-8-3-2-4-9-18)13-21-22(26)25(23(31)32-21)17-7-5-6-16(24)14-17/h2-14H,1H3/b21-13+
• InChIKey: SXEIUHJQMLIQTK-FYJGNVAPSA-N
• XLogP: 5.52
• TPSA: 72.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?

The IUPAC name of [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate (CID 50871576) is [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate.

What is the SMILES notation for [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?

The canonical SMILES for [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1.

What is the InChIKey of [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?

The InChIKey is SXEIUHJQMLIQTK-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16ClNO5S3/c1-29-20-12-15(10-11-19(20)30-33(27,28)18-8-3-2-4-9-18)13-21-22(26)25(23(31)32-21)17-7-5-6-16(24)14-17/h2-14H,1H3/b21-13+.

What are the key properties of [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?

[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 518.04 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 50871576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).