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

Systemtic Name: ethyl 2-(3-methylsulfonylphenyl)carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H18N2O5S2 MolecularWeight: 442.50802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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