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

Systemtic Name: methyl 2-[3-(phenylmethyl)sulfonylpropanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(3-benzylsulfonylpropanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[1-oxo-3-(phenylmethyl)sulfonylpropyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(3-benzylsulfonylpropanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(3-benzylsulfonylpropanoylimino)-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C22H20N2O5S2 MolecularWeight: 456.5346

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20N2O5S2/c1-3-12-24-18-10-9-17(21(26)29-2)14-19(18)30-22(24)23-20(25)11-13-31(27,28)15-16-7-5-4-6-8-16/h1,4-10,14H,11-13,15H2,2H3