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

Systemtic Name: methyl 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C19H14N6O4S MolecularWeight: 422.41726

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C19H14N6O4S/c1-29-18(26)11-6-8-12(9-7-11)22-16-15(25(27)28)17(21-10-20-16)24-19-23-13-4-2-3-5-14(13)30-19/h2-10H,1H3,(H2,20,21,22,23,24)