2-(3-nitro-4-sulfanyl-phenyl)-1-(2-pyridin-4-ylcarbonylpiperazin-1-yl)prop-2-en-1-one

Systemtic Name: 2-(3-nitro-4-sulfanyl-phenyl)-1-(2-pyridin-4-ylcarbonylpiperazin-1-yl)prop-2-en-1-one Openeye Name: 2-(3-nitro-4-sulfanyl-phenyl)-1-[2-(pyridine-4-carbonyl)piperazin-1-yl]prop-2-en-1-one CAS Name: 2-(4-mercapto-3-nitrophenyl)-1-[2-[oxo(pyridin-4-yl)methyl]-1-piperazinyl]-2-propen-1-one IUPAC Name: 2-(3-nitro-4-sulfanylphenyl)-1-[2-(pyridine-4-carbonyl)piperazin-1-yl]prop-2-en-1-one Traditional Name: 1-(2-isonicotinoylpiperazino)-2-(4-mercapto-3-nitro-phenyl)prop-2-en-1-one Formula: C19H18N4O4S MolecularWeight: 398.43562

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCNCC2C(=O)C3=CC=NC=C3

Isomeric SMILES

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCNCC2C(=O)C3=CC=NC=C3

InChI

InChI=1S/C19H18N4O4S/c1-12(14-2-3-17(28)15(10-14)23(26)27)19(25)22-9-8-21-11-16(22)18(24)13-4-6-20-7-5-13/h2-7,10,16,21,28H,1,8-9,11H2