2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

C11H14NO2S+ — CID 762815

IUPAC2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
SMILESCOc1ccc2sc(C)[n+](CCO)c2c1
InChIInChI=1S/C11H14NO2S/c1-8-12(5-6-13)10-7-9(14-2)3-4-11(10)15-8/h3-4,7,13H,5-6H2,1-2H3/q+1
InChIKeyYRVWJBHLEVDYDN-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.50
Rot. Bonds3

About 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol (PubChem CID 762815) has the molecular formula C11H14NO2S+ and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
PubChem CID762815
Molecular FormulaC11H14NO2S+
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
SMILESCOc1ccc2sc(C)[n+](CCO)c2c1
InChIInChI=1S/C11H14NO2S/c1-8-12(5-6-13)10-7-9(14-2)3-4-11(10)15-8/h3-4,7,13H,5-6H2,1-2H3/q+1
InChIKeyYRVWJBHLEVDYDN-UHFFFAOYSA-N
XLogP1.50
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol (CID 762815) is 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol is COc1ccc2sc(C)[n+](CCO)c2c1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The InChIKey is YRVWJBHLEVDYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO2S/c1-8-12(5-6-13)10-7-9(14-2)3-4-11(10)15-8/h3-4,7,13H,5-6H2,1-2H3/q+1.
What are the key properties of 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol has a molecular weight of 224.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 762815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).