5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid

C13H13NO5S — CID 104517924

IUPAC5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCC(c1oc(-c2ccccc2)nc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C13H13NO5S/c1-8(20(2,17)18)11-10(13(15)16)14-12(19-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,16)
InChIKeyMZDHBPVZUMRNPL-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.15
Rot. Bonds4

About 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid

5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 104517924) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
PubChem CID104517924
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCC(c1oc(-c2ccccc2)nc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C13H13NO5S/c1-8(20(2,17)18)11-10(13(15)16)14-12(19-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,16)
InChIKeyMZDHBPVZUMRNPL-UHFFFAOYSA-N
XLogP2.15
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 104517925
methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 58874245
2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 71408646
(2-phenyl-5-propan-2-yl-1,3-oxazol-4-yl)-thiomorpholin-4-ylmethanone
CID 56819940
3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 104522209
5-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 31011892
5-[(4-fluorophenyl)-methylsulfonylmethyl]-2,4-diphenyl-1,3-oxazole
CID 71713720
5-(carbamoylamino)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 69484177
2-[methyl-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119209043
5-cycloheptyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 62586319
ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
CID 87970462
5-(3,4-dimethoxyphenyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 11370771

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid (CID 104517924) is 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid is CC(c1oc(-c2ccccc2)nc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is MZDHBPVZUMRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(20(2,17)18)11-10(13(15)16)14-12(19-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,16).
What are the key properties of 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid?
5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 104517924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).