methyl 2-(4-phenylsulfanylbutanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-(4-phenylsulfanylbutanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(4-phenylsulfanylbutanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[1-oxo-4-(phenylthio)butyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(4-phenylsulfanylbutanoylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[4-(phenylthio)butanoylimino]-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C22H20N2O3S2 MolecularWeight: 424.5358

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CCCSC3=CC=CC=C3)S2)CC#C

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CCCSC3=CC=CC=C3)S2)CC#C

InChI

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