[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C30H21Cl3N2O4S2 — CID 126093051

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

[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126093051) has the molecular formula C30H21Cl3N2O4S2 and a molecular weight of 644.00 g/mol. Its IUPAC name is [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126093051
• Molecular Formula: C30H21Cl3N2O4S2
• Molecular Weight: 644.00 g/mol
• Exact Mass: 642.00
• IUPAC Name: [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: Cc1ccc(/N=C2\S/C(=C\c3cccc(OS(=O)(=O)c4ccc(Cl)cc4)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C30H21Cl3N2O4S2/c1-18-6-10-22(16-26(18)32)34-30-35(23-11-7-19(2)27(33)17-23)29(36)28(40-30)15-20-4-3-5-24(14-20)39-41(37,38)25-12-8-21(31)9-13-25/h3-17H,1-2H3/b28-15-,34-30-
• InChIKey: ANAVLCKCTISMAH-BEQWPNIDSA-N
• XLogP: 8.84
• TPSA: 76.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.00
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126093051) is [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(/N=C2\S/C(=C\c3cccc(OS(=O)(=O)c4ccc(Cl)cc4)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is ANAVLCKCTISMAH-BEQWPNIDSA-N. The full InChI is InChI=1S/C30H21Cl3N2O4S2/c1-18-6-10-22(16-26(18)32)34-30-35(23-11-7-19(2)27(33)17-23)29(36)28(40-30)15-20-4-3-5-24(14-20)39-41(37,38)25-12-8-21(31)9-13-25/h3-17H,1-2H3/b28-15-,34-30-.

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

[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 644.00 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126093051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).