4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid

C11H13NO2S — CID 58465581

IUPAC4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(C2=CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C11H13NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2,6,9H,3-5H2,1H3,(H,13,14)
InChIKeyWGFLHTQNERGXNE-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.72
Rot. Bonds2

About 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid

4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 58465581) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID58465581
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(C2=CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C11H13NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2,6,9H,3-5H2,1H3,(H,13,14)
InChIKeyWGFLHTQNERGXNE-UHFFFAOYSA-N
XLogP2.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid (CID 58465581) is 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid is Cc1nc(C2=CCC(C(=O)O)CC2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WGFLHTQNERGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2,6,9H,3-5H2,1H3,(H,13,14).
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid?
4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 58465581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).