2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H22N2O2S — CID 55112699

IUPAC2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(CCCC)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-4-6-8-15(9-7-5-2)13-14-10(3)11(18-13)12(16)17/h4-9H2,1-3H3,(H,16,17)
InChIKeyWTTOJHIJKLOYSF-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.56
Rot. Bonds8

About 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 55112699) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID55112699
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(CCCC)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-4-6-8-15(9-7-5-2)13-14-10(3)11(18-13)12(16)17/h4-9H2,1-3H3,(H,16,17)
InChIKeyWTTOJHIJKLOYSF-UHFFFAOYSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 55112699) is 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCN(CCCC)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WTTOJHIJKLOYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-6-8-15(9-7-5-2)13-14-10(3)11(18-13)12(16)17/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 55112699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).