pentyl 2-[3-oxidanylidene-1-[[(E)-3-phenylprop-2-enoyl]carbamothioyl]piperazin-2-yl]ethanoate

Systemtic Name: pentyl 2-[3-oxidanylidene-1-[[(E)-3-phenylprop-2-enoyl]carbamothioyl]piperazin-2-yl]ethanoate Openeye Name: pentyl 2-[3-oxo-1-[[(E)-3-phenylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[[[(E)-1-oxo-3-phenylprop-2-enyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid pentyl ester IUPAC Name: pentyl 2-[3-oxo-1-[[(E)-3-phenylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[[(E)-3-phenylacryloyl]thiocarbamoyl]piperazin-2-yl]acetic acid amyl ester Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=CC2=CC=CC=C2

Isomeric SMILES

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C21H27N3O4S/c1-2-3-7-14-28-19(26)15-17-20(27)22-12-13-24(17)21(29)23-18(25)11-10-16-8-5-4-6-9-16/h4-6,8-11,17H,2-3,7,12-15H2,1H3,(H,22,27)(H,23,25,29)/b11-10+