2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid

C15H17NO3S — CID 79511094

IUPAC2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc2nc(C3CCCCC3C(=O)O)sc2c1
InChIInChI=1S/C15H17NO3S/c1-19-9-6-7-12-13(8-9)20-14(16-12)10-4-2-3-5-11(10)15(17)18/h6-8,10-11H,2-5H2,1H3,(H,17,18)
InChIKeyVJSBQDGHGYMHNC-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.66
Rot. Bonds3

About 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid

2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 79511094) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID79511094
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc2nc(C3CCCCC3C(=O)O)sc2c1
InChIInChI=1S/C15H17NO3S/c1-19-9-6-7-12-13(8-9)20-14(16-12)10-4-2-3-5-11(10)15(17)18/h6-8,10-11H,2-5H2,1H3,(H,17,18)
InChIKeyVJSBQDGHGYMHNC-UHFFFAOYSA-N
XLogP3.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid (CID 79511094) is 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid is COc1ccc2nc(C3CCCCC3C(=O)O)sc2c1.
What is the InChIKey of 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VJSBQDGHGYMHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-19-9-6-7-12-13(8-9)20-14(16-12)10-4-2-3-5-11(10)15(17)18/h6-8,10-11H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).