4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid

C11H17NO2S — CID 82226722

IUPAC4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C11H17NO2S/c1-6(2)9-12-8(11(3,4)5)7(15-9)10(13)14/h6H,1-5H3,(H,13,14)
InChIKeyHEJACAMDHFSEIA-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.26
Rot. Bonds2

About 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226722) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82226722
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C11H17NO2S/c1-6(2)9-12-8(11(3,4)5)7(15-9)10(13)14/h6H,1-5H3,(H,13,14)
InChIKeyHEJACAMDHFSEIA-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226739
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338
4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid
CID 114359489
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130
4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
CID 114359392
4-tert-butyl-2-[ethyl(propan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765960
2-(1-amino-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82545842
2-(1-amino-2,2-dimethylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358550
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359474
4-tert-butyl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764942
4-tert-butyl-2-[methyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765477
1-(4-tert-butyl-2-pentan-3-yl-1,3-thiazol-5-yl)ethanone
CID 82439111

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 82226722) is 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HEJACAMDHFSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-6(2)9-12-8(11(3,4)5)7(15-9)10(13)14/h6H,1-5H3,(H,13,14).
What are the key properties of 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 227.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).