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

Systemtic Name: [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic 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] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-keto-ethyl] ester Formula: C24H26N4O5S MolecularWeight: 482.55204

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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)N4CCCCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C2C(=C1)SC(=N2)NC(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C24H26N4O5S/c1-15-11-16(2)22-20(12-15)34-24(26-22)25-21(29)14-33-23(30)17-7-8-18(19(13-17)28(31)32)27-9-5-3-4-6-10-27/h7-8,11-13H,3-6,9-10,14H2,1-2H3,(H,25,26,29)