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

C24H18FN3O3S — CID 168579224

IUPACmethyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2O)c1
InChIInChI=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)
InChIKeyGWKKJZBZILLJJF-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.55
Rot. Bonds6

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 Namemethyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
PubChem CID168579224
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Namemethyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2cccc(C=NNc3nc(-c4ccccc4)cs3)c2O)c1
InChIInChI=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)
InChIKeyGWKKJZBZILLJJF-UHFFFAOYSA-N
XLogP5.55
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).