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

Systemtic Name: methyl 2-[6-nitro-2-(3-pentoxyphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 2-[6-nitro-2-(3-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[6-nitro-2-[oxo-(3-pentoxyphenyl)methyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[6-nitro-2-(3-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[2-(3-amoxybenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester Formula: C22H23N3O6S MolecularWeight: 457.49952

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)OC

Isomeric SMILES

CCCCCOC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)OC

InChI

InChI=1S/C22H23N3O6S/c1-3-4-5-11-31-17-8-6-7-15(12-17)21(27)23-22-24(14-20(26)30-2)18-10-9-16(25(28)29)13-19(18)32-22/h6-10,12-13H,3-5,11,14H2,1-2H3