3-propan-2-yl-1,2-thiazole-5-carboxylic acid

C7H9NO2S — CID 58182592

IUPAC3-propan-2-yl-1,2-thiazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)sn1
InChIInChI=1S/C7H9NO2S/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10)
InChIKeyYOCJMNHMLKPJLH-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.96
Rot. Bonds2

About 3-propan-2-yl-1,2-thiazole-5-carboxylic acid

3-propan-2-yl-1,2-thiazole-5-carboxylic acid (PubChem CID 58182592) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-propan-2-yl-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1,2-thiazole-5-carboxylic acid
PubChem CID58182592
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-propan-2-yl-1,2-thiazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)sn1
InChIInChI=1S/C7H9NO2S/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10)
InChIKeyYOCJMNHMLKPJLH-UHFFFAOYSA-N
XLogP1.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1,2-thiazole-5-carboxylic acid (CID 58182592) is 3-propan-2-yl-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1,2-thiazole-5-carboxylic acid is CC(C)c1cc(C(=O)O)sn1.
What is the InChIKey of 3-propan-2-yl-1,2-thiazole-5-carboxylic acid?
The InChIKey is YOCJMNHMLKPJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10).
What are the key properties of 3-propan-2-yl-1,2-thiazole-5-carboxylic acid?
3-propan-2-yl-1,2-thiazole-5-carboxylic acid has a molecular weight of 171.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 58182592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).