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

Systemtic Name: methyl 2-[2-(4-butoxyphenyl)carbonylimino-6-nitro-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 2-[2-(4-butoxybenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[2-[(4-butoxyphenyl)-oxomethyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[2-(4-butoxybenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[2-(4-butoxybenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)OC

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)OC

InChI

InChI=1S/C21H21N3O6S/c1-3-4-11-30-16-8-5-14(6-9-16)20(26)22-21-23(13-19(25)29-2)17-10-7-15(24(27)28)12-18(17)31-21/h5-10,12H,3-4,11,13H2,1-2H3