methyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6-nitro-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: methyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6-nitro-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 2-[6-nitro-2-[4-(p-tolylsulfanyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[2-[4-[(4-methylphenyl)thio]-1-oxobutyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6-nitro-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[6-nitro-2-[4-(p-tolylthio)butanoylimino]-1,3-benzothiazol-3-yl]acetic acid methyl ester Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCC(=O)N=C2N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)SCCCC(=O)N=C2N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)OC

InChI

InChI=1S/C21H21N3O5S2/c1-14-5-8-16(9-6-14)30-11-3-4-19(25)22-21-23(13-20(26)29-2)17-10-7-15(24(27)28)12-18(17)31-21/h5-10,12H,3-4,11,13H2,1-2H3