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

C23H15ClFN3O2S — CID 41281015

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

[4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 41281015) has the molecular formula C23H15ClFN3O2S and a molecular weight of 451.91 g/mol. Its IUPAC name is [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
• PubChem CID: 41281015
• Molecular Formula: C23H15ClFN3O2S
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.06
• IUPAC Name: [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
• SMILES: O=C(Oc1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1F
• InChI: InChI=1S/C23H15ClFN3O2S/c24-17-9-7-16(8-10-17)21-14-31-23(27-21)28-26-13-15-5-11-18(12-6-15)30-22(29)19-3-1-2-4-20(19)25/h1-14H,(H,27,28)/b26-13-
• InChIKey: YQJBZEZHTJEHRC-ZMFRSBBQSA-N
• XLogP: 6.27
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	6.27
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-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?

The IUPAC name of [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 41281015) is [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

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

The canonical SMILES for [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is O=C(Oc1ccc(/C=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1F.

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

The InChIKey is YQJBZEZHTJEHRC-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H15ClFN3O2S/c24-17-9-7-16(8-10-17)21-14-31-23(27-21)28-26-13-15-5-11-18(12-6-15)30-22(29)19-3-1-2-4-20(19)25/h1-14H,(H,27,28)/b26-13-.

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

[4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 451.91 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 41281015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).