2-[[6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-5-cyano-2-methylsulfanyl-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 2-[[6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-5-cyano-2-methylsulfanyl-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 2-[[6-[5-(4-bromophenyl)oxazol-4-yl]-5-cyano-2-methylsulfanyl-pyrimidin-4-yl]amino]benzoic acid CAS Name: 2-[[6-[5-(4-bromophenyl)-4-oxazolyl]-5-cyano-2-(methylthio)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 2-[[6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzoic acid Traditional Name: 2-[[6-[5-(4-bromophenyl)oxazol-4-yl]-5-cyano-2-(methylthio)pyrimidin-4-yl]amino]benzoic acid Formula: C22H14BrN5O3S MolecularWeight: 508.34726

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)NC2=CC=CC=C2C(=O)O)C#N)C3=C(OC=N3)C4=CC=C(C=C4)Br

Isomeric SMILES

CSC1=NC(=C(C(=N1)NC2=CC=CC=C2C(=O)O)C#N)C3=C(OC=N3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H14BrN5O3S/c1-32-22-27-17(18-19(31-11-25-18)12-6-8-13(23)9-7-12)15(10-24)20(28-22)26-16-5-3-2-4-14(16)21(29)30/h2-9,11H,1H3,(H,29,30)(H,26,27,28)