ChemSpider 2D Image | 2-[8-(1,3-Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2(1H)-isoquinolinyl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid | C35H28N8O4S2

2-[8-(1,3-Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2(1H)-isoquinolinyl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid

  • Molecular FormulaC35H28N8O4S2
  • Average mass688.778 Da
  • Monoisotopic mass688.167480 Da
  • ChemSpider ID35035089

More details:






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

2-[8-(1,3-Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2(1H)-isochinolinyl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-[8-(1,3-Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2(1H)-isoquinolinyl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-{3-[4-(1h-Pyrazolo[3,4-D]pyrimidin-1-Yl)phenoxy]propyl}-1,3-Thiazole-4-Carboxylic Acid
4-Thiazolecarboxylic acid, 2-[8-[(2-benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-5-[3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl]- [ACD/Index Name]
Acide 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2(1H)-isoquinoléinyl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phénoxy]propyl}-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
38H

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.798
Molar Refractivity: 189.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 47.22
ACD/KOC (pH 5.5): 120.26
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 9.36
ACD/KOC (pH 7.4): 23.83
Polar Surface Area: 205 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 71.4±7.0 dyne/cm
Molar Volume: 443.6±7.0 cm3

Click to predict properties on the Chemicalize site






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