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

C12H10FNO3S — CID 117421259

IUPAC3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCSc1cc(-c2cc(C(=O)O)on2)c(F)cc1C
InChIInChI=1S/C12H10FNO3S/c1-6-3-8(13)7(4-11(6)18-2)9-5-10(12(15)16)17-14-9/h3-5H,1-2H3,(H,15,16)
InChIKeyIKFCXIPKBQLLOZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.21
Rot. Bonds3

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

3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117421259) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117421259
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCSc1cc(-c2cc(C(=O)O)on2)c(F)cc1C
InChIInChI=1S/C12H10FNO3S/c1-6-3-8(13)7(4-11(6)18-2)9-5-10(12(15)16)17-14-9/h3-5H,1-2H3,(H,15,16)
InChIKeyIKFCXIPKBQLLOZ-UHFFFAOYSA-N
XLogP3.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-4-methyl-5-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482134
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(3,5-difluoro-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349988
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117455193
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-(2-bromo-3-fluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482846
3-(2-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117475826
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 83810753
3-(2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117345979
3-(3-methyl-4-pyridinyl)-1,2-oxazole-5-carboxylic acid
CID 127020386

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117421259) is 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid is CSc1cc(-c2cc(C(=O)O)on2)c(F)cc1C.
What is the InChIKey of 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is IKFCXIPKBQLLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-6-3-8(13)7(4-11(6)18-2)9-5-10(12(15)16)17-14-9/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117421259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).