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

Systemtic Name: pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid pentyl ester IUPAC Name: pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoyl]piperazin-2-yl]acetic acid amyl ester Formula: C21H26N4O6S MolecularWeight: 462.51934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O6S/c1-2-3-4-12-31-19(27)14-17-20(28)22-10-11-24(17)21(32)23-18(26)9-8-15-6-5-7-16(13-15)25(29)30/h5-9,13,17H,2-4,10-12,14H2,1H3,(H,22,28)(H,23,26,32)/b9-8+