methyl 4-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-3-nitro-benzoate Openeye Name: methyl 4-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-3-nitro-benzoate CAS Name: 4-[4-[(2-ethoxyanilino)-sulfanylidenemethyl]-1-piperazinyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-3-nitrobenzoate Traditional Name: 3-nitro-4-[4-(o-phenetylthiocarbamoyl)piperazino]benzoic acid methyl ester Formula: C21H24N4O5S MolecularWeight: 444.50406

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1NC(=S)N2CCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC=CC=C1NC(=S)N2CCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O5S/c1-3-30-19-7-5-4-6-16(19)22-21(31)24-12-10-23(11-13-24)17-9-8-15(20(26)29-2)14-18(17)25(27)28/h4-9,14H,3,10-13H2,1-2H3,(H,22,31)