2-tert-butyl-1,3-thiazole-5-carboxylic acid

C8H11NO2S — CID 19885529

IUPAC2-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)s1
InChIInChI=1S/C8H11NO2S/c1-8(2,3)7-9-4-5(12-7)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyCPLKXVKTZZPNKP-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.14
Rot. Bonds1

About 2-tert-butyl-1,3-thiazole-5-carboxylic acid

2-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19885529) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID19885529
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)s1
InChIInChI=1S/C8H11NO2S/c1-8(2,3)7-9-4-5(12-7)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyCPLKXVKTZZPNKP-UHFFFAOYSA-N
XLogP2.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 19885529) is 2-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CPLKXVKTZZPNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-8(2,3)7-9-4-5(12-7)6(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 2-tert-butyl-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 185.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).