methyl 2-[[5-nitro-6-(1-oxidanylidene-1,4-thiazinan-4-yl)-2-piperazin-1-yl-pyrimidin-4-yl]amino]benzoate dihydrochloride

Systemtic Name: methyl 2-[[5-nitro-6-(1-oxidanylidene-1,4-thiazinan-4-yl)-2-piperazin-1-yl-pyrimidin-4-yl]amino]benzoate dihydrochloride Openeye Name: methyl 2-[[5-nitro-6-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-yl-pyrimidin-4-yl]amino]benzoate dihydrochloride CAS Name: 2-[[5-nitro-6-(1-oxo-1,4-thiazinan-4-yl)-2-(1-piperazinyl)-4-pyrimidinyl]amino]benzoic acid methyl ester dihydrochloride IUPAC Name: methyl 2-[[5-nitro-6-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimidin-4-yl]amino]benzoate dihydrochloride Traditional Name: 2-[[6-(1-keto-1,4-thiazinan-4-yl)-5-nitro-2-piperazino-pyrimidin-4-yl]amino]benzoic acid methyl ester dihydrochloride Formula: C20H27Cl2N7O5S MolecularWeight: 548.44328

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=NC(=NC(=C2[N+](=O)[O-])N3CCS(=O)CC3)N4CCNCC4.Cl.Cl

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=NC(=NC(=C2[N+](=O)[O-])N3CCS(=O)CC3)N4CCNCC4.Cl.Cl

InChI

InChI=1S/C20H25N7O5S.2ClH/c1-32-19(28)14-4-2-3-5-15(14)22-17-16(27(29)30)18(25-10-12-33(31)13-11-25)24-20(23-17)26-8-6-21-7-9-26;;/h2-5,21H,6-13H2,1H3,(H,22,23,24);2*1H