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

Systemtic Name: 4-[[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]amino]benzoic acid Formula: C18H14N4O4S MolecularWeight: 382.39316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H14N4O4S/c1-11-2-8-14(9-3-11)27-17-15(22(25)26)16(19-10-20-17)21-13-6-4-12(5-7-13)18(23)24/h2-10H,1H3,(H,23,24)(H,19,20,21)