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

C23H15ClN2O7S3 — CID 50871602

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

[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 50871602) has the molecular formula C23H15ClN2O7S3 and a molecular weight of 563.03 g/mol. Its IUPAC name is [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
• PubChem CID: 50871602
• Molecular Formula: C23H15ClN2O7S3
• Molecular Weight: 563.03 g/mol
• Exact Mass: 561.97
• IUPAC Name: [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H15ClN2O7S3/c1-32-19-11-14(12-20-22(27)25(23(34)35-20)16-6-4-5-15(24)13-16)9-10-18(19)33-36(30,31)21-8-3-2-7-17(21)26(28)29/h2-13H,1H3/b20-12+
• InChIKey: MPDJJJQBDZWKEV-UDWIEESQSA-N
• XLogP: 5.43
• TPSA: 116.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	5.43
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-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

The IUPAC name of [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 50871602) is [4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

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

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

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

The InChIKey is MPDJJJQBDZWKEV-UDWIEESQSA-N. The full InChI is InChI=1S/C23H15ClN2O7S3/c1-32-19-11-14(12-20-22(27)25(23(34)35-20)16-6-4-5-15(24)13-16)9-10-18(19)33-36(30,31)21-8-3-2-7-17(21)26(28)29/h2-13H,1H3/b20-12+.

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

[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 563.03 g/mol, XLogP of 5.43, 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-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 50871602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).