N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride

C21H24ClN3OS — CID 56683749

IUPACN,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride
SMILESCCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1.Cl
InChIInChI=1S/C21H23N3OS.ClH/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18;/h5-11,14-15H,3-4,12-13H2,1-2H3;1H
InChIKeyZUICMQLJOIWSMY-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.36
Rot. Bonds7

About N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride

N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride (PubChem CID 56683749) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride
PubChem CID56683749
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC NameN,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride
SMILESCCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1.Cl
InChIInChI=1S/C21H23N3OS.ClH/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18;/h5-11,14-15H,3-4,12-13H2,1-2H3;1H
InChIKeyZUICMQLJOIWSMY-UHFFFAOYSA-N
XLogP5.36
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride (CID 56683749) is N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride is CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1.Cl.
What is the InChIKey of N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride?
The InChIKey is ZUICMQLJOIWSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS.ClH/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18;/h5-11,14-15H,3-4,12-13H2,1-2H3;1H.
What are the key properties of N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride?
N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride is sourced from PubChem (CID 56683749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).