ethyl 4-[[3-(imidazol-1-ylmethyl)phenyl]amino]-2-methylsulfanyl-3-nitro-benzoate

Systemtic Name: ethyl 4-[[3-(imidazol-1-ylmethyl)phenyl]amino]-2-methylsulfanyl-3-nitro-benzoate Openeye Name: ethyl 4-[3-(imidazol-1-ylmethyl)anilino]-2-methylsulfanyl-3-nitro-benzoate CAS Name: 4-[3-(1-imidazolylmethyl)anilino]-2-(methylthio)-3-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 4-[3-(imidazol-1-ylmethyl)anilino]-2-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-[3-(imidazol-1-ylmethyl)anilino]-2-(methylthio)-3-nitro-benzoic acid ethyl ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)CN3C=CN=C3)[N+](=O)[O-])SC

Isomeric SMILES

CCOC(=O)C1=C(C(=C(C=C1)NC2=CC=CC(=C2)CN3C=CN=C3)[N+](=O)[O-])SC

InChI

InChI=1S/C20H20N4O4S/c1-3-28-20(25)16-7-8-17(18(24(26)27)19(16)29-2)22-15-6-4-5-14(11-15)12-23-10-9-21-13-23/h4-11,13,22H,3,12H2,1-2H3