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

C23H16Cl2N2O5S2 — CID 135708592

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

[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate (PubChem CID 135708592) has the molecular formula C23H16Cl2N2O5S2 and a molecular weight of 535.43 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
• PubChem CID: 135708592
• Molecular Formula: C23H16Cl2N2O5S2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 533.99
• IUPAC Name: [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H16Cl2N2O5S2/c1-31-19-12-14(11-18(25)21(19)32-34(29,30)17-5-3-2-4-6-17)13-20-22(28)27-23(33-20)26-16-9-7-15(24)8-10-16/h2-13H,1H3,(H,26,27,28)/b20-13+
• InChIKey: HNGRKTUEGBNKSQ-DEDYPNTBSA-N
• XLogP: 5.66
• TPSA: 94.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate?

The IUPAC name of [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate (CID 135708592) is [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1.

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

The InChIKey is HNGRKTUEGBNKSQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H16Cl2N2O5S2/c1-31-19-12-14(11-18(25)21(19)32-34(29,30)17-5-3-2-4-6-17)13-20-22(28)27-23(33-20)26-16-9-7-15(24)8-10-16/h2-13H,1H3,(H,26,27,28)/b20-13+.

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

[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate has a molecular weight of 535.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 135708592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).