[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C20H16N4O5S MolecularWeight: 424.42984

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)CCCC(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)CCCC(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C20H16N4O5S/c21-11-13-10-14(24(27)28)8-9-15(13)22-18(25)12-29-20(26)7-3-6-19-23-16-4-1-2-5-17(16)30-19/h1-2,4-5,8-10H,3,6-7,12H2,(H,22,25)