2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid

C12H17NO2S — CID 65401658

IUPAC2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC1CCCC(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C12H17NO2S/c1-2-8-4-3-5-9(6-8)11-13-10(7-16-11)12(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyKTKFHLJACXGIRL-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.53
Rot. Bonds3

About 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid

2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 65401658) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
PubChem CID65401658
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC1CCCC(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C12H17NO2S/c1-2-8-4-3-5-9(6-8)11-13-10(7-16-11)12(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyKTKFHLJACXGIRL-UHFFFAOYSA-N
XLogP3.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid (CID 65401658) is 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid is CCC1CCCC(c2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KTKFHLJACXGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-8-4-3-5-9(6-8)11-13-10(7-16-11)12(14)15/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid?
2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 65401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).