4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid

C13H22N2O2S — CID 82227339

IUPAC4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)Cc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-6-15(7-2)8-9-14-11(13(3,4)5)10(18-9)12(16)17/h6-8H2,1-5H3,(H,16,17)
InChIKeyJEHGNIPFSRPKOZ-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.98
Rot. Bonds5

About 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227339) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227339
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)Cc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-6-15(7-2)8-9-14-11(13(3,4)5)10(18-9)12(16)17/h6-8H2,1-5H3,(H,16,17)
InChIKeyJEHGNIPFSRPKOZ-UHFFFAOYSA-N
XLogP2.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid (CID 82227339) is 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid is CCN(CC)Cc1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JEHGNIPFSRPKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-6-15(7-2)8-9-14-11(13(3,4)5)10(18-9)12(16)17/h6-8H2,1-5H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).