ChemSpider 2D Image | 2-Hydroxy-4-[(4-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoic acid | C24H22N2O5S2

2-Hydroxy-4-[(4-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoic acid

  • Molecular FormulaC24H22N2O5S2
  • Average mass482.572 Da
  • Monoisotopic mass482.097015 Da
  • ChemSpider ID1709648

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Hydroxy-4-[(4-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-yliden]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-4-[(4-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoic acid [ACD/IUPAC Name]
2-Hydroxy-4-[(4-{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoic acid
Acide 2-hydroxy-4-[(4-{(5Z)-5-[(2E)-2-méthyl-3-phényl-2-propén-1-ylidène]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-[[4-[(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-3-thiazolidinyl]-1-oxobutyl]amino]- [ACD/Index Name]
[1164500-72-4] [RN]
1164500-72-4 [RN]
2-Hydroxy-4-[4-(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
2-hydroxy-4-[4-[(5Z)-4-keto-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-2-thioxo-thiazolidin-3-yl]butanoylamino]benzoic acid
4-{4-[5-((2E)-2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)]butanoylamino}-2-hydroxybenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575039 [DBID]
SMR000208964 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4172
      GPR35 Tocris Bioscience 4172
      GPR35 antagonist Tocris Bioscience 4172
      Selective antagonist for the GPR35 orphan receptor GPCR (IC50 = 20.1 nM). Over 1000-fold more selective for GPR35 compared to GPR55 antagonists. Tocris Bioscience 4172

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.03
Polar Surface Area: 164 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 82.6±5.0 dyne/cm
Molar Volume: 330.5±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  797.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-021  (Modified Grain method)
    Subcooled liquid VP: 1.04E-017 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):  0.344
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.589 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
       Thiazolidinones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -15.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3589
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1977
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6473
 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):  1.39E-015 Pa (1.04E-017 mm Hg)
  Log Koa (Koawin est  ): 19.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+009 
       Octanol/air (Koa) model:  1.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9628 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4146
      Log Koc:  3.618 

 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: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+014  hours   (9.691E+012 days)
    Half-Life from Model Lake : 2.537E+015  hours   (1.057E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00912         0.326        1000       
   Water     13.3            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


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