[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-keto-ethyl] ester Formula: C22H22N4O5S MolecularWeight: 454.49888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1)SC(=N2)NC(=O)COC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C2C(=C1)SC(=N2)NC(=O)COC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C22H22N4O5S/c1-13-9-14(2)20-18(10-13)32-22(24-20)23-19(27)12-31-21(28)15-5-6-16(17(11-15)26(29)30)25-7-3-4-8-25/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,24,27)