ChemSpider 2D Image | Methyl ({5-[({6-chloro-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}carbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate | C21H19ClN4O6S3

Methyl ({5-[({6-chloro-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}carbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate

  • Molecular FormulaC21H19ClN4O6S3
  • Average mass555.047 Da
  • Monoisotopic mass554.015503 Da
  • ChemSpider ID80986371

More details:

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

({5-[({6-Chloro-4-[(4-méthylphényl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}carbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[[6-chloro-3,4-dihydro-4-[(4-methylphenyl)sulfonyl]-2H-1,4-benzoxazin-2-yl]carbonyl]amino]-1,3,4-thiadiazol-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({5-[({6-chloro-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}carbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({5-[({6-chlor-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}carbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.40
ACD/KOC (pH 5.5): 2472.64
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 334.44
ACD/KOC (pH 7.4): 2140.15
Polar Surface Area: 190 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 85.7±5.0 dyne/cm
Molar Volume: 343.7±5.0 cm3

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