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Tazobactam Acid Impurity 36

CAT: 1596-AR-T04075-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T04075-01Size:10 Units
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CAS Number
1428131-22-9
Molecular Formula
C23H22N4O5S
Molecular Weight
466.51
API Name
Tazobactam

Chemical Information

benzhydryl (2R,3S,6R)-3-methyl-5,5,8-trioxo-3-(triazol-1-yl)-5lambda6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CAS Number1428131-22-9
PubChem CID176477064
IUPAC Namebenzhydryl (2R,3S,6R)-3-methyl-5,5,8-trioxo-3-(triazol-1-yl)-5lambda6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
Molecular FormulaC23H22N4O5S
Molecular Weight466.5
XLogP1.5
Topological Polar Surface Area120
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity847
SMILES
C[C@]1(CS(=O)(=O)[C@@H]2CC(=O)N2[C@H]1C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)N5C=CN=N5
InChI
InChI=1S/C23H22N4O5S/c1-23(26-13-12-24-25-26)15-33(30,31)19-14-18(28)27(19)21(23)22(29)32-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3/t19-,21+,23-/m1/s1
InChIKey
YAISIRGMERQWAR-UNWVZKJWSA-N
Chemical Structure
2D Structure
2D structure of benzhydryl (2R,3S,6R)-3-methyl-5,5,8-trioxo-3-(triazol-1-yl)-5lambda6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CAS: 1428131-22-9
CID: 176477064
Formula: C23H22N4O5S
MW: 466.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.5
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass466.13109099
Monoisotopic Mass466.13109099
Topological Polar Surface Area120 Ų
Heavy Atom Count33
Formal Charge0
Complexity847
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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