methyl 3-[2-(2,5-dimethylphenyl)carbonylimino-6-nitro-1,3-benzothiazol-3-yl]propanoate

Systemtic Name: methyl 3-[2-(2,5-dimethylphenyl)carbonylimino-6-nitro-1,3-benzothiazol-3-yl]propanoate Openeye Name: methyl 3-[2-(2,5-dimethylbenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]propanoate CAS Name: 3-[2-[(2,5-dimethylphenyl)-oxomethyl]imino-6-nitro-1,3-benzothiazol-3-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[2-(2,5-dimethylbenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]propanoate Traditional Name: 3-[2-(2,5-dimethylbenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]propionic acid methyl ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N3O5S/c1-12-4-5-13(2)15(10-12)19(25)21-20-22(9-8-18(24)28-3)16-7-6-14(23(26)27)11-17(16)29-20/h4-7,10-11H,8-9H2,1-3H3