methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C20H16N6O4S MolecularWeight: 436.44384

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3=NC4=CC=CC=C4S3

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H16N6O4S/c1-25(14-9-5-3-7-12(14)19(27)30-2)18-16(26(28)29)17(21-11-22-18)24-20-23-13-8-4-6-10-15(13)31-20/h3-11H,1-2H3,(H,21,22,23,24)