ChemSpider 2D Image | (4-{2-[({3-[(2-Methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)malonic acid | C24H26N4O6S

(4-{2-[({3-[(2-Methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)malonic acid

  • Molecular FormulaC24H26N4O6S
  • Average mass498.551 Da
  • Monoisotopic mass498.157318 Da
  • ChemSpider ID28512247

More details:






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

(4-{2-[({3-[(2-Methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)malonic acid [ACD/IUPAC Name]
(4-{2-[({3-[(2-Methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)malonsäure [German] [ACD/IUPAC Name]
(4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid
Acide (4-{2-[({3-[(2-méthyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]éthyl}benzyl)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[[4-[2-[[[[3-[(2-methyl-6-benzothiazolyl)amino]-3-oxopropyl]amino]carbonyl]amino]ethyl]phenyl]methyl]- [ACD/Index Name]
(4-{2-[({3-[(2-Methyl-1,3-Benzothiazol-6-Yl)amino]-3-Oxopropyl}carbamoyl)amino]ethyl} Benzyl)propanedioic Acid
88V
LDHA Inhibitor, 29

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

Density: 1.4±0.1 g/cm3
Boiling Point: 864.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.7±3.0 kJ/mol
Flash Point: 476.9±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 352.5±3.0 cm3

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