2-propan-2-yl-1,3-thiazole-4-carboxylic acid

C7H9NO2S — CID 22573065

IUPAC2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C7H9NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyXHYVJUUPYNCLHY-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.96
Rot. Bonds2

About 2-propan-2-yl-1,3-thiazole-4-carboxylic acid

2-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 22573065) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID22573065
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C7H9NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyXHYVJUUPYNCLHY-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 2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 22573065) is 2-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1,3-thiazole-4-carboxylic acid is CC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is XHYVJUUPYNCLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
2-propan-2-yl-1,3-thiazole-4-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 2-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22573065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).