3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C11H13NO3S — CID 102725120

IUPAC3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(C2=NOC(C)(C(=O)O)C2)c(C)s1
InChIInChI=1S/C11H13NO3S/c1-6-4-8(7(2)16-6)9-5-11(3,10(13)14)15-12-9/h4H,5H2,1-3H3,(H,13,14)
InChIKeyHXJXERIOCYEHRE-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.33
Rot. Bonds2

About 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725120) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725120
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(C2=NOC(C)(C(=O)O)C2)c(C)s1
InChIInChI=1S/C11H13NO3S/c1-6-4-8(7(2)16-6)9-5-11(3,10(13)14)15-12-9/h4H,5H2,1-3H3,(H,13,14)
InChIKeyHXJXERIOCYEHRE-UHFFFAOYSA-N
XLogP2.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 102725120) is 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is Cc1cc(C2=NOC(C)(C(=O)O)C2)c(C)s1.
What is the InChIKey of 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is HXJXERIOCYEHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-6-4-8(7(2)16-6)9-5-11(3,10(13)14)15-12-9/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).