methyl 2-[4-(azepan-1-ylsulfonyl)phenyl]carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-[4-(azepan-1-ylsulfonyl)phenyl]carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[4-(1-azepanylsulfonyl)phenyl]-oxomethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C25H25N3O5S2 MolecularWeight: 511.6131

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4)S2)CC#C

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4)S2)CC#C

InChI

InChI=1S/C25H25N3O5S2/c1-3-14-28-21-13-10-19(24(30)33-2)17-22(21)34-25(28)26-23(29)18-8-11-20(12-9-18)35(31,32)27-15-6-4-5-7-16-27/h1,8-13,17H,4-7,14-16H2,2H3