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

C24H16Cl2N2O7S3 — CID 126344092

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

[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126344092) has the molecular formula C24H16Cl2N2O7S3 and a molecular weight of 611.51 g/mol. Its IUPAC name is [4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126344092
• Molecular Formula: C24H16Cl2N2O7S3
• Molecular Weight: 611.51 g/mol
• Exact Mass: 609.95
• IUPAC Name: [4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H16Cl2N2O7S3/c1-13-3-6-16(12-19(13)28(30)31)38(32,33)35-20-8-4-14(9-21(20)34-2)10-22-23(29)27(24(36)37-22)15-5-7-17(25)18(26)11-15/h3-12H,1-2H3/b22-10+
• InChIKey: AGPRATHGJLPXSR-LSHDLFTRSA-N
• XLogP: 6.39
• 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	611.51
LogP ≤ 5	6.39
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-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126344092) is [4-[(E)-[3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?

The canonical SMILES for [4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is AGPRATHGJLPXSR-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H16Cl2N2O7S3/c1-13-3-6-16(12-19(13)28(30)31)38(32,33)35-20-8-4-14(9-21(20)34-2)10-22-23(29)27(24(36)37-22)15-5-7-17(25)18(26)11-15/h3-12H,1-2H3/b22-10+.

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

[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 611.51 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126344092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).