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

Systemtic Name: [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(6-nitro-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-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(6-nitro-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-keto-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl] ester Formula: C22H21N5O7S MolecularWeight: 499.49644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O7S/c28-20(24-22-23-16-7-6-15(26(30)31)12-19(16)35-22)13-34-21(29)14-5-8-17(18(11-14)27(32)33)25-9-3-1-2-4-10-25/h5-8,11-12H,1-4,9-10,13H2,(H,23,24,28)