ChemSpider 2D Image | Tazobactam | C10H12N4O5S

Tazobactam

  • Molecular FormulaC10H12N4O5S
  • Average mass300.291 Da
  • Monoisotopic mass300.052826 Da
  • ChemSpider ID110216
  • defined stereocentres - 3 of 3 defined stereocentres


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(2S,3S,5R)-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure-4,4-dioxid [German] [ACD/IUPAC Name]
(2S,3S,5R)-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide [ACD/IUPAC Name]
[2S-(2a,3b,5a)]-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
2b-[(1,2,3-triazol-1-yl)methyl]-2a-methylpenam-3a-carboxylic acid 1,1-dioxide
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S,3S,5R)- [ACD/Index Name]
6340
89786-04-9 [RN]
Acide (2S,3S,5R) 4,4-dioxyde de 3-méthyl-7-oxo-3-(1H-1,2,3-triazol-1-ylméthyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
SE10G96M8W
T45 ANV ESWTJ F1 GVQ F1- AT5NNNJ &&(2S,3S,5R)- Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cl 298741 [DBID]
AIDS010826 [DBID]
AIDS-010826 [DBID]
BRN 4787943 [DBID]
C07771 [DBID]
CCRIS 2203 [DBID]
CL-298741 [DBID]
D00660 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J01CG02 Wikidata Q423376
    • Target Organs:

      Antibiotic TargetMol T1262
    • Chemical Class:

      A member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combina tion with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. ChEBI CHEBI:9421
    • Bio Activity:

      ??-Lactamase TargetMol T1262
      Antibacterial MedChem Express HY-B1418
      Anti-infection MedChem Express HY-B1418
      Anti-infection; MedChem Express HY-B1418
      Microbiology & Virology TargetMol T1262
      Tazobactam is a beta Lactamase Inhibitor with antibacterial activity; Target: Antibacterial; Tazobactam is a pharmaceutical drug that inhibits the action of bacterial ?-lactamases, especially those belonging to the SHV-1 and TEM groups. MedChem Express HY-B1418

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 707.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.4±35.7 °C
Index of Refraction: 1.818
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -4.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 155.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.769e+004
       log Kow used: -1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.232E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.72  (KowWin est)
  Log Kaw used:  -14.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7035
   Biowin2 (Non-Linear Model)     :   0.5880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3051
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1648
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 12.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2327 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.08
      Log Koc:  1.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+013  hours   (8.937E+011 days)
    Half-Life from Model Lake :  2.34E+014  hours   (9.75E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.05e-008       4.56         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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