[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-methyl-2-thiazolyl)thio]-5-nitrobenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4-methylthiazol-2-yl)thio]-5-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C22H19N3O5S2 MolecularWeight: 469.53336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C22H19N3O5S2/c1-14-13-31-22(23-14)32-19-7-6-17(25(28)29)10-18(19)21(27)30-12-20(26)24-9-8-15-4-2-3-5-16(15)11-24/h2-7,10,13H,8-9,11-12H2,1H3