1-[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(1,3-benzothiazol-2-ylamino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(1,3-benzothiazol-2-ylamino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C17H16N6O4S MolecularWeight: 400.41174

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C17H16N6O4S/c24-16(25)10-5-7-22(8-6-10)15-13(23(26)27)14(18-9-19-15)21-17-20-11-3-1-2-4-12(11)28-17/h1-4,9-10H,5-8H2,(H,24,25)(H,18,19,20,21)