1-[3-(hydroxymethyl)-4-methyl-piperazin-1-yl]-2-(3-nitro-4-sulfanyl-phenyl)prop-2-en-1-one

Systemtic Name: 1-[3-(hydroxymethyl)-4-methyl-piperazin-1-yl]-2-(3-nitro-4-sulfanyl-phenyl)prop-2-en-1-one Openeye Name: 1-[3-(hydroxymethyl)-4-methyl-piperazin-1-yl]-2-(3-nitro-4-sulfanyl-phenyl)prop-2-en-1-one CAS Name: 1-[3-(hydroxymethyl)-4-methyl-1-piperazinyl]-2-(4-mercapto-3-nitrophenyl)-2-propen-1-one IUPAC Name: 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-(3-nitro-4-sulfanylphenyl)prop-2-en-1-one Traditional Name: 2-(4-mercapto-3-nitro-phenyl)-1-(4-methyl-3-methylol-piperazino)prop-2-en-1-one Formula: C15H19N3O4S MolecularWeight: 337.39406

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1CO)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1CO)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C15H19N3O4S/c1-10(11-3-4-14(23)13(7-11)18(21)22)15(20)17-6-5-16(2)12(8-17)9-19/h3-4,7,12,19,23H,1,5-6,8-9H2,2H3