2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid

C9H7N3O5S — CID 139295221

IUPAC2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ncc(-c2nc(C(=O)O)co2)cn1
InChIInChI=1S/C9H7N3O5S/c1-18(15,16)9-10-2-5(3-11-9)7-12-6(4-17-7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyJOOWKFWUSRWHOM-UHFFFAOYSA-N
MW269.24 g/mol
LogP0.23
Rot. Bonds3

About 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid

2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 139295221) has the molecular formula C9H7N3O5S and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID139295221
Molecular FormulaC9H7N3O5S
Molecular Weight269.24 g/mol
Exact Mass269.01
IUPAC Name2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ncc(-c2nc(C(=O)O)co2)cn1
InChIInChI=1S/C9H7N3O5S/c1-18(15,16)9-10-2-5(3-11-9)7-12-6(4-17-7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyJOOWKFWUSRWHOM-UHFFFAOYSA-N
XLogP0.23
TPSA123.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid (CID 139295221) is 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid is CS(=O)(=O)c1ncc(-c2nc(C(=O)O)co2)cn1.
What is the InChIKey of 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is JOOWKFWUSRWHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5S/c1-18(15,16)9-10-2-5(3-11-9)7-12-6(4-17-7)8(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid?
2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 269.24 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 139295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).