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

C9H13NO2S — CID 19885502

IUPAC2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C9H13NO2S/c1-5-6(7(11)12)13-8(10-5)9(2,3)4/h1-4H3,(H,11,12)
InChIKeyYHLQWXNPKLIQMJ-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.45
Rot. Bonds1

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

2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19885502) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID19885502
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C9H13NO2S/c1-5-6(7(11)12)13-8(10-5)9(2,3)4/h1-4H3,(H,11,12)
InChIKeyYHLQWXNPKLIQMJ-UHFFFAOYSA-N
XLogP2.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146589738
2-amino-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethanone
CID 105466261
1-[4-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 49014252
(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 146086451
(NE)-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
CID 42958964
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
2-tert-butyl-4,5-dimethyl-1,3-thiazole;methane
CID 162228688
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482
1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176258
[1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 49017741
3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
CID 119219452
N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 49016384

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 19885502) is 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YHLQWXNPKLIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-5-6(7(11)12)13-8(10-5)9(2,3)4/h1-4H3,(H,11,12).
What are the key properties of 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 199.27 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).