[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-(4-methylthiazol-2-yl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-methyl-2-thiazolyl)thio]-3-nitrobenzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methylthiazol-2-yl)thio]-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C20H23N3O5S2 MolecularWeight: 449.54372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5S2/c1-13-12-29-20(21-13)30-17-8-7-15(11-16(17)23(26)27)19(25)28-14(2)18(24)22-9-5-3-4-6-10-22/h7-8,11-12,14H,3-6,9-10H2,1-2H3