3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid

C12H11NO3S — CID 117375835

IUPAC3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)on2)cc1C
InChIInChI=1S/C12H11NO3S/c1-7-5-8(3-4-11(7)17-2)9-6-10(12(14)15)16-13-9/h3-6H,1-2H3,(H,14,15)
InChIKeyDAWNJHPBIGYJKF-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.07
Rot. Bonds3

About 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid

3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117375835) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117375835
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)on2)cc1C
InChIInChI=1S/C12H11NO3S/c1-7-5-8(3-4-11(7)17-2)9-6-10(12(14)15)16-13-9/h3-6H,1-2H3,(H,14,15)
InChIKeyDAWNJHPBIGYJKF-UHFFFAOYSA-N
XLogP3.07
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421259
3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375400
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
3-(3-methyl-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373604
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117361899
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117375835) is 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)on2)cc1C.
What is the InChIKey of 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is DAWNJHPBIGYJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-5-8(3-4-11(7)17-2)9-6-10(12(14)15)16-13-9/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117375835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).