methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate

C13H16N2O4S — CID 62007051

IUPACmethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C1=NS(=O)(=O)c2ccccc21)C(C)C
InChIInChI=1S/C13H16N2O4S/c1-9(2)15(8-12(16)19-3)13-10-6-4-5-7-11(10)20(17,18)14-13/h4-7,9H,8H2,1-3H3
InChIKeyWCQLEMIPDFGXEU-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate

methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate (PubChem CID 62007051) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate
PubChem CID62007051
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C1=NS(=O)(=O)c2ccccc21)C(C)C
InChIInChI=1S/C13H16N2O4S/c1-9(2)15(8-12(16)19-3)13-10-6-4-5-7-11(10)20(17,18)14-13/h4-7,9H,8H2,1-3H3
InChIKeyWCQLEMIPDFGXEU-UHFFFAOYSA-N
XLogP1.02
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol
CID 61147331
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519913
[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519816
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
CID 51204557
ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate
CID 683339
N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119586031
cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519671
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9482296
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-methylhydrazine
CID 676521
[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 methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate (CID 62007051) is methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate is COC(=O)CN(C1=NS(=O)(=O)c2ccccc21)C(C)C.
What is the InChIKey of methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate?
The InChIKey is WCQLEMIPDFGXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(2)15(8-12(16)19-3)13-10-6-4-5-7-11(10)20(17,18)14-13/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate?
methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate has a molecular weight of 296.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate is sourced from PubChem (CID 62007051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).