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

C7H9NO2S — CID 68976290

IUPAC5-propan-2-yl-1,2-thiazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)ns1
InChIInChI=1S/C7H9NO2S/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10)
InChIKeySHVVEEMDOHLGDF-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.96
Rot. Bonds2

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

5-propan-2-yl-1,2-thiazole-3-carboxylic acid (PubChem CID 68976290) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-propan-2-yl-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1,2-thiazole-3-carboxylic acid
PubChem CID68976290
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name5-propan-2-yl-1,2-thiazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)ns1
InChIInChI=1S/C7H9NO2S/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10)
InChIKeySHVVEEMDOHLGDF-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 5-propan-2-yl-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1,2-thiazole-3-carboxylic acid (CID 68976290) is 5-propan-2-yl-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1,2-thiazole-3-carboxylic acid is CC(C)c1cc(C(=O)O)ns1.
What is the InChIKey of 5-propan-2-yl-1,2-thiazole-3-carboxylic acid?
The InChIKey is SHVVEEMDOHLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10).
What are the key properties of 5-propan-2-yl-1,2-thiazole-3-carboxylic acid?
5-propan-2-yl-1,2-thiazole-3-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 5-propan-2-yl-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 68976290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).