[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-methyl-2-thiazolyl)thio]-5-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4-methylthiazol-2-yl)thio]-5-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C19H21N3O5S2 MolecularWeight: 435.51714

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N3O5S2/c1-13-12-28-19(20-13)29-16-7-6-14(22(25)26)10-15(16)18(24)27-11-17(23)21-8-4-2-3-5-9-21/h6-7,10,12H,2-5,8-9,11H2,1H3