3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol

C17H15BrFNO2S — CID 22723950

IUPAC3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol
SMILESCSc1ccc(C2C(c3ccc(Br)cc3)=NOC2(C)O)cc1F
InChIInChI=1S/C17H15BrFNO2S/c1-17(21)15(11-5-8-14(23-2)13(19)9-11)16(20-22-17)10-3-6-12(18)7-4-10/h3-9,15,21H,1-2H3
InChIKeyMBTMAENIHYGTMU-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.54
Rot. Bonds3

About 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol

3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol (PubChem CID 22723950) has the molecular formula C17H15BrFNO2S and a molecular weight of 396.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol
PubChem CID22723950
Molecular FormulaC17H15BrFNO2S
Molecular Weight396.28 g/mol
Exact Mass395.00
IUPAC Name3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol
SMILESCSc1ccc(C2C(c3ccc(Br)cc3)=NOC2(C)O)cc1F
InChIInChI=1S/C17H15BrFNO2S/c1-17(21)15(11-5-8-14(23-2)13(19)9-11)16(20-22-17)10-3-6-12(18)7-4-10/h3-9,15,21H,1-2H3
InChIKeyMBTMAENIHYGTMU-UHFFFAOYSA-N
XLogP4.54
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3-methylphenyl)-4-(3-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-ol
CID 22316623
3-(4-Bromophenyl)-4-(3-fluorophenyl)-5-methyl-4,5-dihydro-5-isoxazolol
CID 22316824
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-4H-1,2-oxazol-5-ol
CID 22316934
3-(4-bromophenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-4H-1,2-oxazol-5-ol
CID 22316986
3-(4-Bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophenyl)-5-methyl-4,5-dihydro-5-isoxazolol
CID 69808256
(NZ)-N-[1-(4-bromophenyl)-2-(3-fluoro-4-methylsulfanylphenyl)ethylidene]hydroxylamine
CID 88002343
1-(4-Bromophenyl)-2-(3-fluoro-4-methylthiophenyl)ethanone oxime
CID 131722872
3-(4-Bromophenyl)-5-methyl-4-phenyl-4,5-dihydro-5-isoxazolol
CID 22316689
4-(4-bromophenyl)-5-methyl-3-(4-methylthiophen-2-yl)-4H-1,2-oxazol-5-ol
CID 22316793
4-(4-Bromophenyl)-3-(4-methylthiophenyl)-5-methyl-4,5-dihydro-5-isoxazolol
CID 54348463
5-methyl-3-(4-methylsulfanylphenyl)-4-phenyl-4H-1,2-oxazol-5-ol
CID 58591658

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol (CID 22723950) is 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol is CSc1ccc(C2C(c3ccc(Br)cc3)=NOC2(C)O)cc1F.
What is the InChIKey of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol?
The InChIKey is MBTMAENIHYGTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO2S/c1-17(21)15(11-5-8-14(23-2)13(19)9-11)16(20-22-17)10-3-6-12(18)7-4-10/h3-9,15,21H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol?
3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol has a molecular weight of 396.28 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfanylphenyl)-5-methyl-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 22723950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).