6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2R)-1-methylsulfanyl-3-oxidanyl-propan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2R)-1-methylsulfanyl-3-oxidanyl-propan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1R)-1-(hydroxymethyl)-2-methylsulfanyl-ethyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid CAS Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-(methylthio)propan-2-yl]-7-methoxy-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylsulfanylpropan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid Traditional Name: 6-(3-chloro-2-fluoro-benzyl)-4-keto-7-methoxy-1-[(1R)-1-methylol-2-(methylthio)ethyl]quinoline-3-carboxylic acid Formula: C22H21ClFNO5S MolecularWeight: 465.922243

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(CO)CSC)CC3=C(C(=CC=C3)Cl)F

Isomeric SMILES

COC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)[C@H](CO)CSC)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C22H21ClFNO5S/c1-30-19-8-18-15(7-13(19)6-12-4-3-5-17(23)20(12)24)21(27)16(22(28)29)9-25(18)14(10-26)11-31-2/h3-5,7-9,14,26H,6,10-11H2,1-2H3,(H,28,29)/t14-/m1/s1