ethyl 2-[2-(phenylmethylsulfanyl)ethanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: ethyl 2-[2-(phenylmethylsulfanyl)ethanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: ethyl 2-(2-benzylsulfanylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[1-oxo-2-(phenylmethylthio)ethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(2-benzylsulfanylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[2-(benzylthio)acetyl]imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid ethyl ester Formula: C22H20N2O3S2 MolecularWeight: 424.5358

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CSCC3=CC=CC=C3)S2)CC#C

Isomeric SMILES

CCOC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CSCC3=CC=CC=C3)S2)CC#C

InChI

InChI=1S/C22H20N2O3S2/c1-3-12-24-18-11-10-17(21(26)27-4-2)13-19(18)29-22(24)23-20(25)15-28-14-16-8-6-5-7-9-16/h1,5-11,13H,4,12,14-15H2,2H3