N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide

Systemtic Name: N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide Openeye Name: N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-4-ethoxy-3-nitro-benzamide CAS Name: N-[[3-(2-benzo[e][1,3]benzoxazolyl)anilino]-sulfanylidenemethyl]-4-ethoxy-3-nitrobenzamide IUPAC Name: N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide Traditional Name: N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)thiocarbamoyl]-4-ethoxy-3-nitro-benzamide Formula: C27H20N4O5S MolecularWeight: 512.5365

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=C(O3)C=CC5=CC=CC=C54)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=C(O3)C=CC5=CC=CC=C54)[N+](=O)[O-]

InChI

InChI=1S/C27H20N4O5S/c1-2-35-22-12-11-17(15-21(22)31(33)34)25(32)30-27(37)28-19-8-5-7-18(14-19)26-29-24-20-9-4-3-6-16(20)10-13-23(24)36-26/h3-15H,2H2,1H3,(H2,28,30,32,37)