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

Systemtic Name: ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[1-oxo-3-(phenylthio)propyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[3-(phenylthio)propanoylimino]-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)CCSC3=CC=CC=C3)S2)CC#C

Isomeric SMILES

CCOC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CCSC3=CC=CC=C3)S2)CC#C

InChI

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