5-[3-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-oxidanylidene-propyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 5-[3-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-oxidanylidene-propyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-5-[3-(3-chloro-4-fluoro-anilino)-3-oxo-propyl]-6-methyl-pyrimidin-4-olate CAS Name: 5-[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]-6-methyl-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-5-[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]-6-methylpyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-[3-(3-chloro-4-fluoro-anilino)-3-keto-propyl]-6-methyl-pyrimidin-4-olate Formula: C21H18ClFN3O2S- MolecularWeight: 430.902923

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2)[O-])CCC(=O)NC3=CC(=C(C=C3)F)Cl

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2)[O-])CCC(=O)NC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C21H19ClFN3O2S/c1-13-16(8-10-19(27)25-15-7-9-18(23)17(22)11-15)20(28)26-21(24-13)29-12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,25,27)(H,24,26,28)/p-1