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

Systemtic Name: [2-oxidanylidene-2-(phenethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate Openeye Name: [2-oxo-2-(phenethylamino)ethyl] 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-methyl-2-thiazolyl)thio]-5-nitrobenzoic acid [2-oxo-2-(phenethylamino)ethyl] ester IUPAC Name: [2-oxo-2-(phenethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4-methylthiazol-2-yl)thio]-5-nitro-benzoic acid [2-keto-2-(phenethylamino)ethyl] ester Formula: C21H19N3O5S2 MolecularWeight: 457.52266

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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)NCCC3=CC=CC=C3

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C21H19N3O5S2/c1-14-13-30-21(23-14)31-18-8-7-16(24(27)28)11-17(18)20(26)29-12-19(25)22-10-9-15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,22,25)