2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C13H17NO2S — CID 104838437

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C2CC3CCC2C3)sc1C(=O)O
InChIInChI=1S/C13H17NO2S/c1-2-10-11(13(15)16)17-12(14-10)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyCWNUNIZUACHHGI-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.31
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 104838437) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID104838437
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C2CC3CCC2C3)sc1C(=O)O
InChIInChI=1S/C13H17NO2S/c1-2-10-11(13(15)16)17-12(14-10)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyCWNUNIZUACHHGI-UHFFFAOYSA-N
XLogP3.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-ethyl-2-(4-propan-2-ylcyclohexyl)-1,3-thiazole-5-carboxylic acid
CID 104838461
2-(1,1-dioxothiolan-3-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838235
2-cyclooctyl-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359658
ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-oxazole-5-carboxylate
CID 113459795
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
2-(2,4-dimethylpiperidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62766142
4-(carboxymethyl)-2-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 82391389
2-[cyclopentyl(methyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764075
4-ethyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19885472
5-(2-bicyclo[2.2.1]heptanyl)-3-methylsulfanyl-1,2,4-thiadiazole
CID 58610434
2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 78917261
4-[2-(cyclopentylamino)-2-oxoethyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 69484910

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 104838437) is 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(C2CC3CCC2C3)sc1C(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CWNUNIZUACHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-10-11(13(15)16)17-12(14-10)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104838437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).