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

C26H22N2O7S3 — CID 126338176

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

[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126338176) has the molecular formula C26H22N2O7S3 and a molecular weight of 570.67 g/mol. Its IUPAC name is [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126338176
• Molecular Formula: C26H22N2O7S3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.06
• IUPAC Name: [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N2O7S3/c1-15-5-9-20(17(3)11-15)27-25(29)24(37-26(27)36)13-18-7-10-22(23(12-18)34-4)35-38(32,33)19-8-6-16(2)21(14-19)28(30)31/h5-14H,1-4H3/b24-13+
• InChIKey: PCCRXJAYZDMBPT-ZMOGYAJESA-N
• XLogP: 5.70
• TPSA: 116.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126338176) is [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.

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

The canonical SMILES for [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is PCCRXJAYZDMBPT-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H22N2O7S3/c1-15-5-9-20(17(3)11-15)27-25(29)24(37-26(27)36)13-18-7-10-22(23(12-18)34-4)35-38(32,33)19-8-6-16(2)21(14-19)28(30)31/h5-14H,1-4H3/b24-13+.

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

[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 570.67 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126338176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).