methyl 2-[5-nitro-2-(3-propan-2-ylsulfanylphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: methyl 2-[5-nitro-2-(3-propan-2-ylsulfanylphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 2-[2-(3-isopropylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[5-nitro-2-[oxo-[3-(propan-2-ylthio)phenyl]methyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[5-nitro-2-(3-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[2-[3-(isopropylthio)benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester Formula: C20H19N3O5S2 MolecularWeight: 445.51196

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=CC(=C3)[N+](=O)[O-])CC(=O)OC

Isomeric SMILES

CC(C)SC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=CC(=C3)[N+](=O)[O-])CC(=O)OC

InChI

InChI=1S/C20H19N3O5S2/c1-12(2)29-15-6-4-5-13(9-15)19(25)21-20-22(11-18(24)28-3)16-10-14(23(26)27)7-8-17(16)30-20/h4-10,12H,11H2,1-3H3