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

C30H20Cl4N2O4S2 — CID 126088673

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

[2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126088673) has the molecular formula C30H20Cl4N2O4S2 and a molecular weight of 678.45 g/mol. Its IUPAC name is [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126088673
• Molecular Formula: C30H20Cl4N2O4S2
• Molecular Weight: 678.45 g/mol
• Exact Mass: 675.96
• IUPAC Name: [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)cc(Cl)c3OS(=O)(=O)c3ccccc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C30H20Cl4N2O4S2/c1-17-8-10-21(15-24(17)32)35-30-36(22-11-9-18(2)25(33)16-22)29(37)27(41-30)13-19-12-20(31)14-26(34)28(19)40-42(38,39)23-6-4-3-5-7-23/h3-16H,1-2H3/b27-13+,35-30-
• InChIKey: IWSUTAYKRCKRHK-GLCWZYTOSA-N
• XLogP: 9.49
• TPSA: 76.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.45
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126088673) is [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate is Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)cc(Cl)c3OS(=O)(=O)c3ccccc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is IWSUTAYKRCKRHK-GLCWZYTOSA-N. The full InChI is InChI=1S/C30H20Cl4N2O4S2/c1-17-8-10-21(15-24(17)32)35-30-36(22-11-9-18(2)25(33)16-22)29(37)27(41-30)13-19-12-20(31)14-26(34)28(19)40-42(38,39)23-6-4-3-5-7-23/h3-16H,1-2H3/b27-13+,35-30-.

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

[2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 678.45 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-6-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126088673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).