5-butan-2-yl-1,3-thiazole-2-carboxylic acid

C8H11NO2S — CID 142861315

IUPAC5-butan-2-yl-1,3-thiazole-2-carboxylic acid
SMILESCCC(C)c1cnc(C(=O)O)s1
InChIInChI=1S/C8H11NO2S/c1-3-5(2)6-4-9-7(12-6)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyRHJLCNOHJVIATP-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.35
Rot. Bonds3

About 5-butan-2-yl-1,3-thiazole-2-carboxylic acid

5-butan-2-yl-1,3-thiazole-2-carboxylic acid (PubChem CID 142861315) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-butan-2-yl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-butan-2-yl-1,3-thiazole-2-carboxylic acid
PubChem CID142861315
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name5-butan-2-yl-1,3-thiazole-2-carboxylic acid
SMILESCCC(C)c1cnc(C(=O)O)s1
InChIInChI=1S/C8H11NO2S/c1-3-5(2)6-4-9-7(12-6)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyRHJLCNOHJVIATP-UHFFFAOYSA-N
XLogP2.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid
CID 117192698
CID 45480495
CID 45480495
4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
CID 106784127
5-(1,4-diiminobutan-2-yl)-1,3-thiazole-2-carboxylic acid
CID 123926320
N-[5-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
CID 166970134
2,5-di(butan-2-yl)thiophene
CID 89217006
5-pyridin-4-yl-1,3-thiazole-2-carboxylic acid
CID 22709467
N-methyl-5-propan-2-yl-1,3-thiazole-2-carboxamide
CID 166021780
5-butan-2-yl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-amine
CID 90889565
2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510241
3-butan-2-yl-5-chloropyridine-2-carboxylic acid
CID 66931655
5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid
CID 70869541

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-butan-2-yl-1,3-thiazole-2-carboxylic acid (CID 142861315) is 5-butan-2-yl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-butan-2-yl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-butan-2-yl-1,3-thiazole-2-carboxylic acid is CCC(C)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-butan-2-yl-1,3-thiazole-2-carboxylic acid?
The InChIKey is RHJLCNOHJVIATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-3-5(2)6-4-9-7(12-6)8(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-butan-2-yl-1,3-thiazole-2-carboxylic acid?
5-butan-2-yl-1,3-thiazole-2-carboxylic acid has a molecular weight of 185.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 142861315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).