methyl 2-[2-(phenylmethyl)sulfonylethanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-[2-(phenylmethyl)sulfonylethanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(2-benzylsulfonylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[1-oxo-2-(phenylmethyl)sulfonylethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(2-benzylsulfonylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(2-benzylsulfonylacetyl)imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C21H18N2O5S2 MolecularWeight: 442.50802

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CS(=O)(=O)CC3=CC=CC=C3)S2)CC#C

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CS(=O)(=O)CC3=CC=CC=C3)S2)CC#C

InChI

InChI=1S/C21H18N2O5S2/c1-3-11-23-17-10-9-16(20(25)28-2)12-18(17)29-21(23)22-19(24)14-30(26,27)13-15-7-5-4-6-8-15/h1,4-10,12H,11,13-14H2,2H3