[1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(benzylamino)-1-methyl-2-oxo-ethyl] 4-(4-methylthiazol-2-yl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-methyl-2-thiazolyl)thio]-3-nitrobenzoic acid [1-oxo-1-[(phenylmethyl)amino]propan-2-yl] ester IUPAC Name: [1-(benzylamino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methylthiazol-2-yl)thio]-3-nitro-benzoic acid [2-(benzylamino)-2-keto-1-methyl-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)C(=O)OC(C)C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O5S2/c1-13-12-30-21(23-13)31-18-9-8-16(10-17(18)24(27)28)20(26)29-14(2)19(25)22-11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H,22,25)