[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate

Systemtic Name: [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate Openeye Name: [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate CAS Name: 5-(1-azepanylsulfonyl)-2-methoxybenzoic 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] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate Traditional Name: 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoic acid [2-keto-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl] ester Formula: C23H24N4O8S2 MolecularWeight: 548.58866

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H24N4O8S2/c1-34-19-9-7-16(37(32,33)26-10-4-2-3-5-11-26)13-17(19)22(29)35-14-21(28)25-23-24-18-8-6-15(27(30)31)12-20(18)36-23/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,25,28)