ethyl 2-[6-nitro-2-(4-propan-2-yloxyphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[6-nitro-2-(4-propan-2-yloxyphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-isopropoxybenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[6-nitro-2-[oxo-(4-propan-2-yloxyphenyl)methyl]imino-1,3-benzothiazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[6-nitro-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[2-(4-isopropoxybenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetic acid ethyl ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=CC=C(C=C3)OC(C)C

Isomeric SMILES

CCOC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=CC=C(C=C3)OC(C)C

InChI

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