methyl 4-(4-methylpiperazin-1-yl)-3-[(2-nitrophenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(2-nitrophenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-[[[[(2-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-1-yl)-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-methylpiperazino)-3-[(2-nitrobenzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C21H23N5O5S MolecularWeight: 457.50282

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O5S/c1-24-9-11-25(12-10-24)18-8-7-14(20(28)31-2)13-16(18)22-21(32)23-19(27)15-5-3-4-6-17(15)26(29)30/h3-8,13H,9-12H2,1-2H3,(H2,22,23,27,32)