(4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

C17H16FNO3S — CID 58720895

IUPAC(4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOOSc1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H16FNO3S/c1-20-22-23-14-9-7-12(8-10-14)16-15(11-18)19-17(21-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyJPGLOLXNMNDFCZ-HZPDHXFCSA-N
MW333.38 g/mol
LogP4.13
Rot. Bonds6

About (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

(4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 58720895) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID58720895
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name(4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOOSc1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H16FNO3S/c1-20-22-23-14-9-7-12(8-10-14)16-15(11-18)19-17(21-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyJPGLOLXNMNDFCZ-HZPDHXFCSA-N
XLogP4.13
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2,6-Difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007824
2-(2,6-Difluorophenyl)-4-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 76308808
2-(2,6-Difluorophenyl)-4,5-dihydro-4-[4-[(1-methylethyl)thio]phenyl]oxazole
CID 76319747
(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 162417403
2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 10497713
2-(2,6-Difluorophenyl)-4-(4-methylsulfinylphenyl)-4,5-dihydro-1,3-oxazole
CID 76312515
4-Benzyl-2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole
CID 53362512
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 58720895) is (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is COOSc1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JPGLOLXNMNDFCZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-20-22-23-14-9-7-12(8-10-14)16-15(11-18)19-17(21-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 333.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(fluoromethyl)-5-(4-methylperoxysulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58720895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).