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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16N6O4S/c1-2-30-19(27)12-6-5-7-13(10-12)23-17-16(26(28)29)18(22-11-21-17)25-20-24-14-8-3-4-9-15(14)31-20/h3-11H,2H2,1H3,(H2,21,22,23,24,25)