ChemSpider 2D Image | Methyl [(2Z)-6-chloro-2-{[(Z)-1-(tetrahydro-2-thiophenylsulfonyl)prolyl]imino}-1,3-benzothiazol-3(2H)-yl]acetate | C19H22ClN3O5S3

Methyl [(2Z)-6-chloro-2-{[(Z)-1-(tetrahydro-2-thiophenylsulfonyl)prolyl]imino}-1,3-benzothiazol-3(2H)-yl]acetate

  • Molecular FormulaC19H22ClN3O5S3
  • Average mass504.043 Da
  • Monoisotopic mass503.041016 Da
  • ChemSpider ID109836262

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2Z)-6-Chloro-2-{[(Z)-1-(tétrahydro-2-thiophénylsulfonyl)prolyl]imino}-1,3-benzothiazol-3(2H)-yl]acétate de méthyle [French] [ACD/IUPAC Name]
3(2H)-Benzothiazoleacetic acid, 6-chloro-2-[[[1-[(tetrahydro-2-thienyl)sulfonyl]-2-pyrrolidinyl]carbonyl]imino]-, methyl ester, (2Z)- [ACD/Index Name]
Methyl [(2Z)-6-chloro-2-{[(Z)-1-(tetrahydro-2-thiophenylsulfonyl)prolyl]imino}-1,3-benzothiazol-3(2H)-yl]acetate [ACD/IUPAC Name]
Methyl-[(2Z)-6-chlor-2-{[(Z)-1-(tetrahydro-2-thiophenylsulfonyl)prolyl]imino}-1,3-benzothiazol-3(2H)-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 684.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.5±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 123.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.50
ACD/KOC (pH 5.5): 1143.74
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.50
ACD/KOC (pH 7.4): 1143.74
Polar Surface Area: 155 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 309.3±7.0 cm3

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