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

C27H23Cl2N3O2S — CID 124541070

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

[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate (PubChem CID 124541070) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
• PubChem CID: 124541070
• Molecular Formula: C27H23Cl2N3O2S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.09
• IUPAC Name: [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
• SMILES: CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N\Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1
• InChI: InChI=1S/C27H23Cl2N3O2S/c1-27(2,3)19-8-6-18(7-9-19)25(33)34-21-11-4-17(5-12-21)15-30-32-26-31-24(16-35-26)22-13-10-20(28)14-23(22)29/h4-16H,1-3H3,(H,31,32)/b30-15-
• InChIKey: GYSBUZNFSGDVLI-MNDYBZJGSA-N
• XLogP: 8.08
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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] 4-tert-butylbenzoate?

The IUPAC name of [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate (CID 124541070) is [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate.

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

The canonical SMILES for [4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N\Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1.

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

The InChIKey is GYSBUZNFSGDVLI-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c1-27(2,3)19-8-6-18(7-9-19)25(33)34-21-11-4-17(5-12-21)15-30-32-26-31-24(16-35-26)22-13-10-20(28)14-23(22)29/h4-16H,1-3H3,(H,31,32)/b30-15-.

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

[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 524.47 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-tert-butylbenzoate is sourced from PubChem (CID 124541070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).