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Ceftolozane Impurity 4

CAT: 1596-AR-C06831-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06831-01Size:10 Units
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CAS Number
1950566-51-4
Synonyms
3-Chloro-4-methoxybenzyl (6R,7R) -7-amino-3- (chloromethyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C16H16Cl2N2O4S
Molecular Weight
403.27
API Name
Ceftolozane

Chemical Information

(3-chloro-4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS Number1950566-51-4
PubChem CID121422672
IUPAC Name(3-chloro-4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.3
XLogP1.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity588
SMILES
COC1=C(C=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl)Cl
InChI
InChI=1S/C16H16Cl2N2O4S/c1-23-11-3-2-8(4-10(11)18)6-24-16(22)13-9(5-17)7-25-15-12(19)14(21)20(13)15/h2-4,12,15H,5-7,19H2,1H3/t12-,15-/m1/s1
InChIKey
HBNKANSIHNMYNG-IUODEOHRSA-N
Chemical Structure
2D Structure
2D structure of (3-chloro-4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS: 1950566-51-4
CID: 121422672
Formula: C16H16Cl2N2O4S
MW: 403.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.3
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass402.0207836
Monoisotopic Mass402.0207836
Topological Polar Surface Area107 Ų
Heavy Atom Count25
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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