2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

C8H11NO2S — CID 23588154

IUPAC2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C8H11NO2S/c1-5(2)3-7-9-6(4-12-7)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyGELCNJDITWBJJG-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.04
Rot. Bonds3

About 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 23588154) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID23588154
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C8H11NO2S/c1-5(2)3-7-9-6(4-12-7)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyGELCNJDITWBJJG-UHFFFAOYSA-N
XLogP2.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid (CID 23588154) is 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid is CC(C)Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is GELCNJDITWBJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(2)3-7-9-6(4-12-7)8(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid?
2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 185.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 23588154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).