1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid

C14H15NO2S — CID 117407876

IUPAC1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
SMILESCCc1nc2ccc(C3(C(=O)O)CCC3)cc2s1
InChIInChI=1S/C14H15NO2S/c1-2-12-15-10-5-4-9(8-11(10)18-12)14(13(16)17)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyJSOROUDIPYJGDS-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.37
Rot. Bonds3

About 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid

1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid (PubChem CID 117407876) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
PubChem CID117407876
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
SMILESCCc1nc2ccc(C3(C(=O)O)CCC3)cc2s1
InChIInChI=1S/C14H15NO2S/c1-2-12-15-10-5-4-9(8-11(10)18-12)14(13(16)17)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyJSOROUDIPYJGDS-UHFFFAOYSA-N
XLogP3.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid (CID 117407876) is 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid is CCc1nc2ccc(C3(C(=O)O)CCC3)cc2s1.
What is the InChIKey of 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid?
The InChIKey is JSOROUDIPYJGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-12-15-10-5-4-9(8-11(10)18-12)14(13(16)17)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid?
1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117407876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).