methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]-3-nitro-benzoate Openeye Name: methyl 4-[4-(2-furylmethylcarbamothioyl)piperazin-1-yl]-3-nitro-benzoate CAS Name: 4-[4-[(2-furanylmethylamino)-sulfanylidenemethyl]-1-piperazinyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-(2-furfurylthiocarbamoyl)piperazino]-3-nitro-benzoic acid methyl ester Formula: C18H20N4O5S MolecularWeight: 404.4402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=S)NCC3=CC=CO3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=S)NCC3=CC=CO3)[N+](=O)[O-]

InChI

InChI=1S/C18H20N4O5S/c1-26-17(23)13-4-5-15(16(11-13)22(24)25)20-6-8-21(9-7-20)18(28)19-12-14-3-2-10-27-14/h2-5,10-11H,6-9,12H2,1H3,(H,19,28)