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

Systemtic Name: 2-methylpropyl 4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 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 2-methylpropyl ester IUPAC Name: 2-methylpropyl 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 isobutyl ester Formula: C22H20N6O4S MolecularWeight: 464.497

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20N6O4S/c1-13(2)11-32-21(29)14-7-9-15(10-8-14)25-19-18(28(30)31)20(24-12-23-19)27-22-26-16-5-3-4-6-17(16)33-22/h3-10,12-13H,11H2,1-2H3,(H2,23,24,25,26,27)