2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium

C11H15N2O2S+ — CID 71239523

IUPAC2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)c1snc2ccccc12
InChIInChI=1S/C11H14N2O2S/c14-7-5-13(6-8-15)11-9-3-1-2-4-10(9)12-16-11/h1-4,14-15H,5-8H2/p+1
InChIKeyOETNHIRHERWSEG-UHFFFAOYSA-O
MW239.32 g/mol
LogP-0.20
Rot. Bonds5

About 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium

2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium (PubChem CID 71239523) has the molecular formula C11H15N2O2S+ and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium
PubChem CID71239523
Molecular FormulaC11H15N2O2S+
Molecular Weight239.32 g/mol
Exact Mass239.08
IUPAC Name2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)c1snc2ccccc12
InChIInChI=1S/C11H14N2O2S/c14-7-5-13(6-8-15)11-9-3-1-2-4-10(9)12-16-11/h1-4,14-15H,5-8H2/p+1
InChIKeyOETNHIRHERWSEG-UHFFFAOYSA-O
XLogP-0.20
TPSA57.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium?
The IUPAC name of 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium (CID 71239523) is 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium?
The canonical SMILES for 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium is OCC[NH+](CCO)c1snc2ccccc12.
What is the InChIKey of 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium?
The InChIKey is OETNHIRHERWSEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2O2S/c14-7-5-13(6-8-15)11-9-3-1-2-4-10(9)12-16-11/h1-4,14-15H,5-8H2/p+1.
What are the key properties of 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium?
2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium has a molecular weight of 239.32 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazol-3-yl-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 71239523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).