tert-butyl 2-[4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazin-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazin-1-yl]ethanoate Openeye Name: tert-butyl 2-[4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazin-1-yl]acetate CAS Name: 2-[4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-1-piperazinyl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazin-1-yl]acetate Traditional Name: 2-[4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]piperazino]acetic acid tert-butyl ester Formula: C19H25N3O5S MolecularWeight: 407.4839

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)CN1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C19H25N3O5S/c1-13(14-5-6-16(28)15(11-14)22(25)26)18(24)21-9-7-20(8-10-21)12-17(23)27-19(2,3)4/h5-6,11,28H,1,7-10,12H2,2-4H3