5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid

C13H13NO6S — CID 62884828

IUPAC5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2ccc(S(C)(=O)=O)cc2)nc1C(=O)O
InChIInChI=1S/C13H13NO6S/c1-3-19-13-10(12(15)16)14-11(20-13)8-4-6-9(7-5-8)21(2,17)18/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWAYBQONLEAJVEX-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.84
Rot. Bonds5

About 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid

5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 62884828) has the molecular formula C13H13NO6S and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID62884828
Molecular FormulaC13H13NO6S
Molecular Weight311.32 g/mol
Exact Mass311.05
IUPAC Name5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2ccc(S(C)(=O)=O)cc2)nc1C(=O)O
InChIInChI=1S/C13H13NO6S/c1-3-19-13-10(12(15)16)14-11(20-13)8-4-6-9(7-5-8)21(2,17)18/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWAYBQONLEAJVEX-UHFFFAOYSA-N
XLogP1.84
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylphenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 62885181
5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 63190215
ethyl 5-ethoxy-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 42883064
5-ethoxy-2-naphthalen-1-yl-1,3-oxazole-4-carboxylic acid
CID 62885349
2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 114018633
5-ethoxy-2-(5-methyl-1-benzofuran-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62886755
2-(2-chloro-4-fluorophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 62887458
2-(2,5-dimethylpyrazol-3-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 66128860
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
tert-butyl N-[5-[(5-ethoxy-2-phenyl-1,3-oxazole-4-carbonyl)amino]pentyl]carbamate
CID 11633090
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 43975741

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid (CID 62884828) is 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid is CCOc1oc(-c2ccc(S(C)(=O)=O)cc2)nc1C(=O)O.
What is the InChIKey of 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is WAYBQONLEAJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-3-19-13-10(12(15)16)14-11(20-13)8-4-6-9(7-5-8)21(2,17)18/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid?
5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 62884828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).