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Ceftaroline Fosamil Impurity 1

CAT: 1299-RM-C061911-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C061911-01Size:10 mg
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CAS Number
189345-04-8
Synonyms
(6R,7R) -7- ((Z) -2- (5-amino-1,2,4-thiadiazol-3-yl) -2- (ethoxyimino) acetamido) -3- ((4- (1-methylpyridin-1-ium-4-yl) thiazol-2-yl) thio) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C22H20N8O5S4
Molecular Weight
604.69
Target Alternative Name
Ceftaroline Fosamil
Product Name Synonym
(6R,7R) -7- (2- (5-amino-1,2,4-thiadiazol-3-yl) -2- (ethoxyimino) acetamido) -3- ((4- (1-methylpyridin-1-ium-4-yl) thiazol-2-yl) thio) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Chemical Information

Pyridinium, 4-(2-(((6R,7R)-7-(((2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-, inner salt

Ceftaroline is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a drug metabolite. It is a cephalosporin, an iminium betaine, an oxime O-ether, a member of thiadiazoles and a member of 1,3-thiazoles.

CAS Number189345-04-8
PubChem CID9938701
IUPAC Name(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC22H20N8O5S4
Molecular Weight604.7
XLogP3.3
Topological Polar Surface Area287
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity1040
SMILES
CCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]
InChI
InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1
InChIKey
RGFBRLNVZCCMSV-BIRGHMBHSA-N
Chemical Structure
2D Structure
2D structure of Pyridinium, 4-(2-(((6R,7R)-7-(((2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-, inner salt
CAS: 189345-04-8
CID: 9938701
Formula: C22H20N8O5S4
MW: 604.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.7
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass604.04395046
Monoisotopic Mass604.04395046
Topological Polar Surface Area287 Ų
Heavy Atom Count39
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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