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

C12H11NO3S — CID 117375885

IUPAC5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)no2)c(C)c1
InChIInChI=1S/C12H11NO3S/c1-7-5-8(17-2)3-4-9(7)11-6-10(12(14)15)13-16-11/h3-6H,1-2H3,(H,14,15)
InChIKeyAABITBYNHREPDX-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.07
Rot. Bonds3

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

5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117375885) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117375885
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)no2)c(C)c1
InChIInChI=1S/C12H11NO3S/c1-7-5-8(17-2)3-4-9(7)11-6-10(12(14)15)13-16-11/h3-6H,1-2H3,(H,14,15)
InChIKeyAABITBYNHREPDX-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

5-(4-methyl-2-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117375884
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(3-hydroxy-2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117337523
5-(2-hydroxy-3,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137007313
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117412139
5-(2,3,4-trifluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 83810758
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565
5-(2,6-difluoro-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117350000
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 117416541

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid (CID 117375885) is 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)no2)c(C)c1.
What is the InChIKey of 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is AABITBYNHREPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-5-8(17-2)3-4-9(7)11-6-10(12(14)15)13-16-11/h3-6H,1-2H3,(H,14,15).
What are the key properties of 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-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 5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117375885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).