4-[2-oxidanylidene-2-(pyrimidin-2-ylamino)ethyl]sulfanylbenzoic acid

Systemtic Name: 4-[2-oxidanylidene-2-(pyrimidin-2-ylamino)ethyl]sulfanylbenzoic acid Openeye Name: 4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanylbenzoic acid CAS Name: 4-[[2-oxo-2-(2-pyrimidinylamino)ethyl]thio]benzoic acid IUPAC Name: 4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanylbenzoic acid Traditional Name: 4-[[2-keto-2-(2-pyrimidylamino)ethyl]thio]benzoic acid Formula: C13H11N3O3S MolecularWeight: 289.30974

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)NC(=O)CSC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C1=CN=C(N=C1)NC(=O)CSC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H11N3O3S/c17-11(16-13-14-6-1-7-15-13)8-20-10-4-2-9(3-5-10)12(18)19/h1-7H,8H2,(H,18,19)(H,14,15,16,17)