4-[(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)amino]benzoic acid

Systemtic Name: 4-[(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)amino]benzoic acid Openeye Name: 4-[(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)amino]benzoic acid CAS Name: 4-[[5-nitro-6-(phenylthio)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[(5-nitro-6-phenylsulfanylpyrimidin-4-yl)amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(phenylthio)pyrimidin-4-yl]amino]benzoic acid Formula: C17H12N4O4S MolecularWeight: 368.36658

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C17H12N4O4S/c22-17(23)11-6-8-12(9-7-11)20-15-14(21(24)25)16(19-10-18-15)26-13-4-2-1-3-5-13/h1-10H,(H,22,23)(H,18,19,20)