3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole

C16H13BrFNOS — CID 22316708

IUPAC3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole
SMILESCc1cc(-c2noc(C)c2-c2scc(C)c2F)ccc1Br
InChIInChI=1S/C16H13BrFNOS/c1-8-6-11(4-5-12(8)17)15-13(10(3)20-19-15)16-14(18)9(2)7-21-16/h4-7H,1-3H3
InChIKeyNYIHUQUODWYOSH-UHFFFAOYSA-N
MW366.26 g/mol
LogP5.90
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole

3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole (PubChem CID 22316708) has the molecular formula C16H13BrFNOS and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole
PubChem CID22316708
Molecular FormulaC16H13BrFNOS
Molecular Weight366.26 g/mol
Exact Mass364.99
IUPAC Name3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole
SMILESCc1cc(-c2noc(C)c2-c2scc(C)c2F)ccc1Br
InChIInChI=1S/C16H13BrFNOS/c1-8-6-11(4-5-12(8)17)15-13(10(3)20-19-15)16-14(18)9(2)7-21-16/h4-7H,1-3H3
InChIKeyNYIHUQUODWYOSH-UHFFFAOYSA-N
XLogP5.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.26
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole (CID 22316708) is 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole is Cc1cc(-c2noc(C)c2-c2scc(C)c2F)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole?
The InChIKey is NYIHUQUODWYOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNOS/c1-8-6-11(4-5-12(8)17)15-13(10(3)20-19-15)16-14(18)9(2)7-21-16/h4-7H,1-3H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole?
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole has a molecular weight of 366.26 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylthiophen-2-yl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 22316708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).