methyl 4,5-dimethoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]benzoate

Systemtic Name: methyl 4,5-dimethoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]benzoate Openeye Name: methyl 4,5-dimethoxy-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzoate CAS Name: 4,5-dimethoxy-2-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4,5-dimethoxy-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzoate Traditional Name: 4,5-dimethoxy-2-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C19H23N5O4S MolecularWeight: 417.48202

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3)OC

InChI

InChI=1S/C19H23N5O4S/c1-26-15-11-13(17(25)28-3)14(12-16(15)27-2)22-19(29)24-9-7-23(8-10-24)18-20-5-4-6-21-18/h4-6,11-12H,7-10H2,1-3H3,(H,22,29)