[2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate

C32H24Cl4N2O5S2 — CID 126087491

About [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate

[2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126087491) has the molecular formula C32H24Cl4N2O5S2 and a molecular weight of 722.50 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126087491
• Molecular Formula: C32H24Cl4N2O5S2
• Molecular Weight: 722.50 g/mol
• Exact Mass: 719.99
• IUPAC Name: [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H24Cl4N2O5S2/c1-4-42-28-14-20(13-27(36)30(28)43-45(40,41)24-11-7-21(33)8-12-24)15-29-31(39)38(23-10-6-19(3)26(35)17-23)32(44-29)37-22-9-5-18(2)25(34)16-22/h5-17H,4H2,1-3H3/b29-15+,37-32-
• InChIKey: OULHAKOGXIAKBP-FUHYWVMOSA-N
• XLogP: 9.89
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.50
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
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)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126087491) is [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is OULHAKOGXIAKBP-FUHYWVMOSA-N. The full InChI is InChI=1S/C32H24Cl4N2O5S2/c1-4-42-28-14-20(13-27(36)30(28)43-45(40,41)24-11-7-21(33)8-12-24)15-29-31(39)38(23-10-6-19(3)26(35)17-23)32(44-29)37-22-9-5-18(2)25(34)16-22/h5-17H,4H2,1-3H3/b29-15+,37-32-.

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

[2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 722.50 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126087491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).