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

Systemtic Name: methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]carbonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-oxomethyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-propargyl-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C28H23N3O5S2 MolecularWeight: 545.62932

Click to see the large picture

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)N4CCC5=CC=CC=C5C4)S2)CC#C

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4)S2)CC#C

InChI

InChI=1S/C28H23N3O5S2/c1-3-15-31-24-13-10-21(27(33)36-2)17-25(24)37-28(31)29-26(32)20-8-11-23(12-9-20)38(34,35)30-16-14-19-6-4-5-7-22(19)18-30/h1,4-13,17H,14-16,18H2,2H3