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Prulifloxacin Impurity 4

CAT: 1299-RM-P185404-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P185404-01Size:10 mg
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CAS Number
156834-57-0
Synonyms
6-fluoro-1-methyl-4-oxo-7- (4- (((3-oxobut-1-en-2-yl) oxy) carbonyl) piperazin-1-yl) -1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
Molecular Formula
C21H20FN3O6S
Molecular Weight
461.46
Target Alternative Name
Prulifloxacin
Product Name Synonym
6-fluoro-1-methyl-4-oxo-7- (4- (((3-oxobut-1-en-2-yl) oxy) carbonyl) piperazin-1-yl) -1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

Chemical Information

Prulifloxacin Impurity 4
CAS Number156834-57-0
PubChem CID178248202
IUPAC Name6-fluoro-1-methyl-4-oxo-7-[4-(3-oxobut-1-en-2-yloxycarbonyl)piperazin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
Molecular FormulaC21H20FN3O6S
Molecular Weight461.5
XLogP3.3
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity915
SMILES
CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)C(=O)OC(=C)C(=O)C
InChI
InChI=1S/C21H20FN3O6S/c1-10(26)11(2)31-21(30)24-6-4-23(5-7-24)16-9-15-13(8-14(16)22)18(27)17(20(28)29)19-25(15)12(3)32-19/h8-9,12H,2,4-7H2,1,3H3,(H,28,29)
InChIKey
JAVPZMHOIZEVQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prulifloxacin Impurity 4
CAS: 156834-57-0
CID: 178248202
Formula: C21H20FN3O6S
MW: 461.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass461.10568470
Monoisotopic Mass461.10568470
Topological Polar Surface Area133 Ų
Heavy Atom Count32
Formal Charge0
Complexity915
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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