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

C9H9NO3S — CID 23009245

IUPAC3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(C2=NOC(C(=O)O)C2)s1
InChIInChI=1S/C9H9NO3S/c1-5-2-3-8(14-5)6-4-7(9(11)12)13-10-6/h2-3,7H,4H2,1H3,(H,11,12)
InChIKeyAOEZIJNOSBHJEJ-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.63
Rot. Bonds2

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

3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 23009245) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID23009245
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(C2=NOC(C(=O)O)C2)s1
InChIInChI=1S/C9H9NO3S/c1-5-2-3-8(14-5)6-4-7(9(11)12)13-10-6/h2-3,7H,4H2,1H3,(H,11,12)
InChIKeyAOEZIJNOSBHJEJ-UHFFFAOYSA-N
XLogP1.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 23009245) is 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is Cc1ccc(C2=NOC(C(=O)O)C2)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is AOEZIJNOSBHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-5-2-3-8(14-5)6-4-7(9(11)12)13-10-6/h2-3,7H,4H2,1H3,(H,11,12).
What are the key properties of 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 23009245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).