2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid

C12H19NO2S — CID 19885574

IUPAC2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)c1nc(C(C)CC)c(C(=O)O)s1
InChIInChI=1S/C12H19NO2S/c1-5-7(3)9-10(12(14)15)16-11(13-9)8(4)6-2/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyGAFLNTJTSNIQRA-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.87
Rot. Bonds5

About 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid

2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 19885574) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID19885574
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)c1nc(C(C)CC)c(C(=O)O)s1
InChIInChI=1S/C12H19NO2S/c1-5-7(3)9-10(12(14)15)16-11(13-9)8(4)6-2/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyGAFLNTJTSNIQRA-UHFFFAOYSA-N
XLogP3.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid (CID 19885574) is 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid is CCC(C)c1nc(C(C)CC)c(C(=O)O)s1.
What is the InChIKey of 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GAFLNTJTSNIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-7(3)9-10(12(14)15)16-11(13-9)8(4)6-2/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid?
2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(butan-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).