methyl 3-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

Systemtic Name: methyl 3-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(4-ethoxy-3-nitro-benzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(4-ethoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-[(4-ethoxy-3-nitro-benzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C23H27N5O6S MolecularWeight: 501.55538

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N5O6S/c1-4-34-20-8-6-15(14-19(20)28(31)32)21(29)25-23(35)24-17-13-16(22(30)33-3)5-7-18(17)27-11-9-26(2)10-12-27/h5-8,13-14H,4,9-12H2,1-3H3,(H2,24,25,29,35)