3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline

C17H18N2O3S — CID 829194

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H18N2O3S/c1-3-19(4-2)13-8-7-9-14(12-13)22-17-15-10-5-6-11-16(15)23(20,21)18-17/h5-12H,3-4H2,1-2H3
InChIKeyOYRDAFOOTKHBNH-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.06
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline (PubChem CID 829194) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline
PubChem CID829194
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H18N2O3S/c1-3-19(4-2)13-8-7-9-14(12-13)22-17-15-10-5-6-11-16(15)23(20,21)18-17/h5-12H,3-4H2,1-2H3
InChIKeyOYRDAFOOTKHBNH-UHFFFAOYSA-N
XLogP3.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 14765032
3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 689398
3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 71319120
1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 2290434
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
CID 43364002
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331
N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline
CID 15808266
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline
CID 132591523
N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
CID 62970992
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]ethanamine
CID 62348125
N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline
CID 4138688
5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
CID 43364043

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline (CID 829194) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline is CCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline?
The InChIKey is OYRDAFOOTKHBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-19(4-2)13-8-7-9-14(12-13)22-17-15-10-5-6-11-16(15)23(20,21)18-17/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline has a molecular weight of 330.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-N,N-diethylaniline is sourced from PubChem (CID 829194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).