[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-amino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-amino]-2-keto-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)N(C)C(C)C2=NC3=CC=CC=C3S2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)N(C)[C@H](C)C2=NC3=CC=CC=C3S2)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O5S/c1-12-10-14(8-9-16(12)23(26)27)20(25)28-11-18(24)22(3)13(2)19-21-15-6-4-5-7-17(15)29-19/h4-10,13H,11H2,1-3H3/t13-/m1/s1