methyl 2-(3-methylsulfonylphenyl)carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-(3-methylsulfonylphenyl)carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(3-methylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[(3-methylsulfonylphenyl)-oxomethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(3-methylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(3-mesylbenzoyl)imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C20H16N2O5S2 MolecularWeight: 428.48144

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16N2O5S2/c1-4-10-22-16-9-8-14(19(24)27-2)12-17(16)28-20(22)21-18(23)13-6-5-7-15(11-13)29(3,25)26/h1,5-9,11-12H,10H2,2-3H3