methyl 2-[2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanylethanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-[2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanylethanoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-[2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[2-[[2-(1-azepanyl)-2-oxoethyl]thio]-1-oxoethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]acetyl]imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C22H25N3O4S2 MolecularWeight: 459.5816

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CSCC(=O)N3CCCCCC3)S2)CC#C

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CSCC(=O)N3CCCCCC3)S2)CC#C

InChI

InChI=1S/C22H25N3O4S2/c1-3-10-25-17-9-8-16(21(28)29-2)13-18(17)31-22(25)23-19(26)14-30-15-20(27)24-11-6-4-5-7-12-24/h1,8-9,13H,4-7,10-12,14-15H2,2H3