ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate

C17H16N2O4S — CID 683339

IUPACethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate
SMILESCCOC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-2-23-16(20)12-19(13-8-4-3-5-9-13)17-14-10-6-7-11-15(14)24(21,22)18-17/h3-11H,2,12H2,1H3
InChIKeyKWDQNCRHKFJXQV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate

ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate (PubChem CID 683339) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate
PubChem CID683339
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate
SMILESCCOC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-2-23-16(20)12-19(13-8-4-3-5-9-13)17-14-10-6-7-11-15(14)24(21,22)18-17/h3-11H,2,12H2,1H3
InChIKeyKWDQNCRHKFJXQV-UHFFFAOYSA-N
XLogP2.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519816
cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519671
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate
CID 62007051
(2,6-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519694
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide
CID 52941700
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519970
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-methylhydrazine
CID 676521
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8650782
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate?
The IUPAC name of ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate (CID 683339) is ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate.
What is the SMILES notation for ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate?
The canonical SMILES for ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate is CCOC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate?
The InChIKey is KWDQNCRHKFJXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-2-23-16(20)12-19(13-8-4-3-5-9-13)17-14-10-6-7-11-15(14)24(21,22)18-17/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate?
ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate has a molecular weight of 344.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate is sourced from PubChem (CID 683339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).