ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl-(phenylmethyl)amino]propanoate

Systemtic Name: ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl-(phenylmethyl)amino]propanoate Openeye Name: ethyl 3-[benzyl-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]amino]propanoate CAS Name: 3-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]-(phenylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[benzyl-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]amino]propanoate Traditional Name: 3-[benzyl-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoyl]amino]propionic acid ethyl ester Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(CC1=CC=CC=C1)C(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CCN(CC1=CC=CC=C1)C(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O5S/c1-2-30-21(27)13-14-24(16-18-7-4-3-5-8-18)22(31)23-20(26)12-11-17-9-6-10-19(15-17)25(28)29/h3-12,15H,2,13-14,16H2,1H3,(H,23,26,31)/b12-11+