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

C8H11NO2S — CID 13015605

IUPAC4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1ncsc1C(=O)O
InChIInChI=1S/C8H11NO2S/c1-8(2,3)6-5(7(10)11)12-4-9-6/h4H,1-3H3,(H,10,11)
InChIKeyLSFWCHUMJQJHSR-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.14
Rot. Bonds1

About 4-tert-butyl-1,3-thiazole-5-carboxylic acid

4-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 13015605) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID13015605
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1ncsc1C(=O)O
InChIInChI=1S/C8H11NO2S/c1-8(2,3)6-5(7(10)11)12-4-9-6/h4H,1-3H3,(H,10,11)
InChIKeyLSFWCHUMJQJHSR-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 4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 13015605) is 4-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1ncsc1C(=O)O.
What is the InChIKey of 4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LSFWCHUMJQJHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-8(2,3)6-5(7(10)11)12-4-9-6/h4H,1-3H3,(H,10,11).
What are the key properties of 4-tert-butyl-1,3-thiazole-5-carboxylic acid?
4-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 4-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 13015605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).