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

C12H19NO2S — CID 114359338

IUPAC4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C12H19NO2S/c1-7(2)6-8-13-10(12(3,4)5)9(16-8)11(14)15/h7H,6H2,1-5H3,(H,14,15)
InChIKeyPNEGOICPDFTPEP-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.34
Rot. Bonds3

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

4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359338) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359338
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C12H19NO2S/c1-7(2)6-8-13-10(12(3,4)5)9(16-8)11(14)15/h7H,6H2,1-5H3,(H,14,15)
InChIKeyPNEGOICPDFTPEP-UHFFFAOYSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
CID 114359392
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359474
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
2-[4-tert-butyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82438989
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
4-tert-butyl-2-[methyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765477
4-tert-butyl-2-[ethyl(propan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765960
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
CID 82438970
2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358894
4-tert-butyl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764942
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130
2-(2-aminoethyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358572

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114359338) is 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PNEGOICPDFTPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-7(2)6-8-13-10(12(3,4)5)9(16-8)11(14)15/h7H,6H2,1-5H3,(H,14,15).
What are the key properties of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).