2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride

C11H18Cl2N4OS — CID 68551844

IUPAC2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride
SMILESCN(C)c1nc2c(OCC(N)N)cccc2s1.Cl.Cl
InChIInChI=1S/C11H16N4OS.2ClH/c1-15(2)11-14-10-7(16-6-9(12)13)4-3-5-8(10)17-11;;/h3-5,9H,6,12-13H2,1-2H3;2*1H
InChIKeyPYVVDUIJOPRDGK-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.83
Rot. Bonds4

About 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride

2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride (PubChem CID 68551844) has the molecular formula C11H18Cl2N4OS and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride
PubChem CID68551844
Molecular FormulaC11H18Cl2N4OS
Molecular Weight325.27 g/mol
Exact Mass324.06
IUPAC Name2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride
SMILESCN(C)c1nc2c(OCC(N)N)cccc2s1.Cl.Cl
InChIInChI=1S/C11H16N4OS.2ClH/c1-15(2)11-14-10-7(16-6-9(12)13)4-3-5-8(10)17-11;;/h3-5,9H,6,12-13H2,1-2H3;2*1H
InChIKeyPYVVDUIJOPRDGK-UHFFFAOYSA-N
XLogP1.83
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]propan-2-ol
CID 82190338
(4-decoxy-1,3-benzothiazol-2-yl)hydrazine
CID 154476426
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N,N-dimethylacetamide
CID 90605526
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide;hydrochloride
CID 18581467
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
2-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)oxy]propan-2-amine
CID 82190144
1-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]propan-2-ol
CID 82190372
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-phenylbenzamide;hydrochloride
CID 44923734
N-(1,4-dioxan-2-ylmethyl)-4-ethoxy-N-methyl-1,3-benzothiazol-2-amine
CID 165433302
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 44930384

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride (CID 68551844) is 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride is CN(C)c1nc2c(OCC(N)N)cccc2s1.Cl.Cl.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride?
The InChIKey is PYVVDUIJOPRDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS.2ClH/c1-15(2)11-14-10-7(16-6-9(12)13)4-3-5-8(10)17-11;;/h3-5,9H,6,12-13H2,1-2H3;2*1H.
What are the key properties of 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride?
2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride has a molecular weight of 325.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-benzothiazol-4-yl]oxy]ethane-1,1-diamine;dihydrochloride is sourced from PubChem (CID 68551844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).