2-[4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazin-1-yl]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazin-1-yl]-2-oxidanylidene-ethanoic acid Openeye Name: 2-[4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazin-1-yl]-2-oxo-acetic acid CAS Name: 2-[4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-1-piperazinyl]-2-oxoacetic acid IUPAC Name: 2-[4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazin-1-yl]-2-oxoacetic acid Traditional Name: 2-keto-2-[4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]piperazino]acetic acid Formula: C15H15N3O6S MolecularWeight: 365.3611

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C(=O)O

Isomeric SMILES

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C(=O)O

InChI

InChI=1S/C15H15N3O6S/c1-9(10-2-3-12(25)11(8-10)18(23)24)13(19)16-4-6-17(7-5-16)14(20)15(21)22/h2-3,8,25H,1,4-7H2,(H,21,22)