diethyl 2-[3-(1,3-benzothiazol-2-ylsulfanyl)propylsulfonylamino]propanedioate

Systemtic Name: diethyl 2-[3-(1,3-benzothiazol-2-ylsulfanyl)propylsulfonylamino]propanedioate Openeye Name: diethyl 2-[3-(1,3-benzothiazol-2-ylsulfanyl)propylsulfonylamino]propanedioate CAS Name: 2-[3-(1,3-benzothiazol-2-ylthio)propylsulfonylamino]propanedioic acid diethyl ester IUPAC Name: diethyl 2-[3-(1,3-benzothiazol-2-ylsulfanyl)propylsulfonylamino]propanedioate Traditional Name: 2-[3-(1,3-benzothiazol-2-ylthio)propylsulfonylamino]malonic acid diethyl ester Formula: C17H22N2O6S3 MolecularWeight: 446.56138

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(=O)OCC)NS(=O)(=O)CCCSC1=NC2=CC=CC=C2S1

Isomeric SMILES

CCOC(=O)C(C(=O)OCC)NS(=O)(=O)CCCSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C17H22N2O6S3/c1-3-24-15(20)14(16(21)25-4-2)19-28(22,23)11-7-10-26-17-18-12-8-5-6-9-13(12)27-17/h5-6,8-9,14,19H,3-4,7,10-11H2,1-2H3