ChemSpider 2D Image | SU 3327 | C5H3N5O2S3

SU 3327

  • Molecular FormulaC5H3N5O2S3
  • Average mass261.305 Da
  • Monoisotopic mass260.944885 Da
  • ChemSpider ID10011699

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,4-Thiadiazol-2-amine, 5-[(5-nitro-2-thiazolyl)thio]- [ACD/Index Name]
40045-50-9 [RN]
5-[(5-Nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-[(5-Nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-[(5-Nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-[(5-nitro-2-thiazolyl)thio]-1,3,4-thiadiazol-2-amine
SU 3327
[40045-50-9] [RN]
2-amino-1,3,4-thiadiazole, 9
2-amino-5-[(5-nitro-2-thiazolyl)thio]-1,3,4-thiadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31688016 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (I C50 = 0.7uM) and exhibits antibacterial properties. ChEBI CHEBI:146227

    • Bio Activity:

      Enzymes Tocris Bioscience 3607
      Kinases Tocris Bioscience 3607
      MAPK Family Tocris Bioscience 3607
      Selective inhibitor of c-Jun N-terminal kinase (JNK) (IC50 = 0.7 ?M). Inhibits the protein-protein interaction between JNK and JIP (IC50 = 239 nM). Displays selectivity over p38 MAPK and Akt. Restores insulin sensitivity in a mouse model of type-2 diabetes. Tocris Bioscience 3607
      Selective inhibitor of c-Jun N-terminal kinase (JNK) (IC50 = 0.7 ?M). Inhibits the protein-protein interaction between JNK and JIP (IC50 = 239 nM). Displays selectivity over p38 MAPK and Akt. Restores insulin sensitivity in a mouse model of type-2 diabetes. Tocris Bioscience 3607
      Selective inhibitor of c-Jun N-terminal kinase (JNK) (IC50 = 0.7 muM). Inhibits the protein-protein interaction between JNK and JIP (IC50 = 239 nM). Displays selectivity over p38 MAPK and Akt. Restores insulin sensitivity in a mouse model of type-2 diabetes. Tocris Bioscience 3607
      Selective JNK inhibitor Tocris Bioscience 3607

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 549.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±27.9 °C
Index of Refraction: 1.793
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.21
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.21
Polar Surface Area: 192 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 134.3±5.0 dyne/cm
Molar Volume: 138.4±5.0 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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 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):  4263
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99950 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.879E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -15.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0844
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4023
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 15.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7751 E-12 cm3/molecule-sec
      Half-Life =    13.799 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.3
      Log Koc:  2.050 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+014  hours   (4.377E+012 days)
    Half-Life from Model Lake : 1.146E+015  hours   (4.774E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.33e-010       331          1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

Click to predict properties on the Chemicalize site


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