4-ethoxy-N-[[4-[4-(2-methylphenyl)carbonylpiperazin-1-yl]phenyl]carbamothioyl]-3-nitro-benzamide

Systemtic Name: 4-ethoxy-N-[[4-[4-(2-methylphenyl)carbonylpiperazin-1-yl]phenyl]carbamothioyl]-3-nitro-benzamide Openeye Name: 4-ethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-benzamide CAS Name: 4-ethoxy-N-[[4-[4-[(2-methylphenyl)-oxomethyl]-1-piperazinyl]anilino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: 4-ethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide Traditional Name: 4-ethoxy-3-nitro-N-[[4-(4-o-toluoylpiperazino)phenyl]thiocarbamoyl]benzamide Formula: C28H29N5O5S MolecularWeight: 547.62536

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC=CC=C4C)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC=CC=C4C)[N+](=O)[O-]

InChI

InChI=1S/C28H29N5O5S/c1-3-38-25-13-8-20(18-24(25)33(36)37)26(34)30-28(39)29-21-9-11-22(12-10-21)31-14-16-32(17-15-31)27(35)23-7-5-4-6-19(23)2/h4-13,18H,3,14-17H2,1-2H3,(H2,29,30,34,39)