[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate

C22H15Cl2N3O3S2 — CID 6030234

About [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate

[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 6030234) has the molecular formula C22H15Cl2N3O3S2 and a molecular weight of 504.42 g/mol. Its IUPAC name is [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 6030234
• Molecular Formula: C22H15Cl2N3O3S2
• Molecular Weight: 504.42 g/mol
• Exact Mass: 502.99
• IUPAC Name: [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
• SMILES: O=S(=O)(Oc1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)c1ccccc1
• InChI: InChI=1S/C22H15Cl2N3O3S2/c23-16-8-11-19(20(24)12-16)21-14-31-22(26-21)27-25-13-15-6-9-17(10-7-15)30-32(28,29)18-4-2-1-3-5-18/h1-14H,(H,26,27)/b25-13-
• InChIKey: KPYXCUOLOILYTE-MXAYSNPKSA-N
• XLogP: 6.33
• TPSA: 80.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 6030234) is [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate.

What is the SMILES notation for [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?

The canonical SMILES for [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)c1ccccc1.

What is the InChIKey of [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?

The InChIKey is KPYXCUOLOILYTE-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S2/c23-16-8-11-19(20(24)12-16)21-14-31-22(26-21)27-25-13-15-6-9-17(10-7-15)30-32(28,29)18-4-2-1-3-5-18/h1-14H,(H,26,27)/b25-13-.

What are the key properties of [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?

[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 504.42 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 6030234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).