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

Systemtic Name: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methylsulfanyl-1-[(2R)-1-oxidanylbutan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1R)-1-(hydroxymethyl)propyl]-7-methylsulfanyl-4-oxo-quinoline-3-carboxylic acid CAS Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-7-(methylthio)-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinoline-3-carboxylic acid Traditional Name: 6-(3-chloro-2-fluoro-benzyl)-4-keto-1-[(1R)-1-methylolpropyl]-7-(methylthio)quinoline-3-carboxylic acid Formula: C22H21ClFNO4S MolecularWeight: 449.922843

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)N1C=C(C(=O)C2=CC(=C(C=C21)SC)CC3=C(C(=CC=C3)Cl)F)C(=O)O

Isomeric SMILES

CC[C@H](CO)N1C=C(C(=O)C2=CC(=C(C=C21)SC)CC3=C(C(=CC=C3)Cl)F)C(=O)O

InChI

InChI=1S/C22H21ClFNO4S/c1-3-14(11-26)25-10-16(22(28)29)21(27)15-8-13(19(30-2)9-18(15)25)7-12-5-4-6-17(23)20(12)24/h4-6,8-10,14,26H,3,7,11H2,1-2H3,(H,28,29)/t14-/m1/s1