methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate

C24H18FN3O3S — CID 168579224

About methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate

methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate (PubChem CID 168579224) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
• PubChem CID: 168579224
• Molecular Formula: C24H18FN3O3S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.11
• IUPAC Name: methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(F)c(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2O)c1
• InChI: InChI=1S/C24H18FN3O3S/c1-31-23(30)16-10-11-20(25)19(12-16)18-9-5-8-17(22(18)29)13-26-28-24-27-21(14-32-24)15-6-3-2-4-7-15/h2-14,29H,1H3,(H,27,28)
• InChIKey: GWKKJZBZILLJJF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate?

The IUPAC name of methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate (CID 168579224) is methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate?

The canonical SMILES for methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate is COC(=O)c1ccc(F)c(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2O)c1.

What is the InChIKey of methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate?

The InChIKey is GWKKJZBZILLJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-31-23(30)16-10-11-20(25)19(12-16)18-9-5-8-17(22(18)29)13-26-28-24-27-21(14-32-24)15-6-3-2-4-7-15/h2-14,29H,1H3,(H,27,28).

What are the key properties of methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate?

methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate has a molecular weight of 447.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate is sourced from PubChem (CID 168579224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).