2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride

C13H19ClN3O3S- — CID 21209215

IUPAC2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
SMILESCN(C)CCN(CCO)C1=NS(=O)(=O)c2ccccc21.[Cl-]
InChIInChI=1S/C13H19N3O3S.ClH/c1-15(2)7-8-16(9-10-17)13-11-5-3-4-6-12(11)20(18,19)14-13;/h3-6,17H,7-10H2,1-2H3;1H/p-1
InChIKeyMKRNFWLTKBJFKF-UHFFFAOYSA-M
MW332.83 g/mol
LogP-3.00
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride

2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride (PubChem CID 21209215) has the molecular formula C13H19ClN3O3S- and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
PubChem CID21209215
Molecular FormulaC13H19ClN3O3S-
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Name2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
SMILESCN(C)CCN(CCO)C1=NS(=O)(=O)c2ccccc21.[Cl-]
InChIInChI=1S/C13H19N3O3S.ClH/c1-15(2)7-8-16(9-10-17)13-11-5-3-4-6-12(11)20(18,19)14-13;/h3-6,17H,7-10H2,1-2H3;1H/p-1
InChIKeyMKRNFWLTKBJFKF-UHFFFAOYSA-M
XLogP-3.00
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 5-3.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride (CID 21209215) is 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride is CN(C)CCN(CCO)C1=NS(=O)(=O)c2ccccc21.[Cl-].
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride?
The InChIKey is MKRNFWLTKBJFKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N3O3S.ClH/c1-15(2)7-8-16(9-10-17)13-11-5-3-4-6-12(11)20(18,19)14-13;/h3-6,17H,7-10H2,1-2H3;1H/p-1.
What are the key properties of 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride?
2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride has a molecular weight of 332.83 g/mol, XLogP of -3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride is sourced from PubChem (CID 21209215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).