2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium

C16H22N3O3S+ — CID 7511718

IUPAC2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(C)=O)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C16H21N3O3S/c1-4-18(5-2)6-7-19(11(3)20)16-17-12-8-13-14(22-10-21-13)9-15(12)23-16/h8-9H,4-7,10H2,1-3H3/p+1
InChIKeyOOAXNMJZKAZPJZ-UHFFFAOYSA-O
MW336.44 g/mol
LogP1.30
Rot. Bonds6

About 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium

2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium (PubChem CID 7511718) has the molecular formula C16H22N3O3S+ and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium
PubChem CID7511718
Molecular FormulaC16H22N3O3S+
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(C)=O)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C16H21N3O3S/c1-4-18(5-2)6-7-19(11(3)20)16-17-12-8-13-14(22-10-21-13)9-15(12)23-16/h8-9H,4-7,10H2,1-3H3/p+1
InChIKeyOOAXNMJZKAZPJZ-UHFFFAOYSA-O
XLogP1.30
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
CID 7511758
2-[acetyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511144
2-[acetyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511318
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium
CID 7511752
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44930665
4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926328
3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzamide
CID 41345765
3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44930586
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide
CID 43959896
2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510568

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium (CID 7511718) is 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(C)=O)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium?
The InChIKey is OOAXNMJZKAZPJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O3S/c1-4-18(5-2)6-7-19(11(3)20)16-17-12-8-13-14(22-10-21-13)9-15(12)23-16/h8-9H,4-7,10H2,1-3H3/p+1.
What are the key properties of 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium?
2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium has a molecular weight of 336.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).