2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol

C18H16FNO4S — CID 54033734

IUPAC2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol
SMILESCOOSc1ccc(-c2oc(CCO)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO4S/c1-22-24-25-15-8-4-13(5-9-15)18-17(20-16(23-18)10-11-21)12-2-6-14(19)7-3-12/h2-9,21H,10-11H2,1H3
InChIKeyLHLGCLYHSPDEQC-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol

2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol (PubChem CID 54033734) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol
PubChem CID54033734
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol
SMILESCOOSc1ccc(-c2oc(CCO)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO4S/c1-22-24-25-15-8-4-13(5-9-15)18-17(20-16(23-18)10-11-21)12-2-6-14(19)7-3-12/h2-9,21H,10-11H2,1H3
InChIKeyLHLGCLYHSPDEQC-UHFFFAOYSA-N
XLogP4.27
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol (CID 54033734) is 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol is COOSc1ccc(-c2oc(CCO)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol?
The InChIKey is LHLGCLYHSPDEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-22-24-25-15-8-4-13(5-9-15)18-17(20-16(23-18)10-11-21)12-2-6-14(19)7-3-12/h2-9,21H,10-11H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol?
2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol has a molecular weight of 361.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-(4-methylperoxysulfanylphenyl)-1,3-oxazol-2-yl]ethanol is sourced from PubChem (CID 54033734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).