2-[4-chloranyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidin-2-yl]sulfanylethanoate

Systemtic Name: 2-[4-chloranyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidin-2-yl]sulfanylethanoate Openeye Name: 2-[4-chloro-6-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]pyrimidin-2-yl]sulfanylacetate CAS Name: 2-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]-2-pyrimidinyl]thio]acetate IUPAC Name: 2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidin-2-yl]sulfanylacetate Traditional Name: 2-[[4-chloro-6-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]pyrimidin-2-yl]thio]acetate Formula: C19H21ClN4O2S MolecularWeight: 404.91364

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)C3=CC(=NC(=N3)SCC(=O)[O-])Cl

Isomeric SMILES

C1CN(CC[NH+]1C/C=C/C2=CC=CC=C2)C3=CC(=NC(=N3)SCC(=O)[O-])Cl

InChI

InChI=1S/C19H21ClN4O2S/c20-16-13-17(22-19(21-16)27-14-18(25)26)24-11-9-23(10-12-24)8-4-7-15-5-2-1-3-6-15/h1-7,13H,8-12,14H2,(H,25,26)/b7-4+