ChemSpider 2D Image | (5R)-5-[(2,3-Dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-thioxo-3-thiazolidineacetic acid | C14H13Br2NO5S2

(5R)-5-[(2,3-Dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-thioxo-3-thiazolidineacetic acid

  • Molecular FormulaC14H13Br2NO5S2
  • Average mass499.195 Da
  • Monoisotopic mass496.860168 Da
  • ChemSpider ID25057488
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-5-[(2,3-Dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-thioxo-3-thiazolidineacetic acid
[(5R)-5-(2,3-Dibrom-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]essigsäure [German] [ACD/IUPAC Name]
[(5R)-5-(2,3-Dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid [ACD/IUPAC Name]
1135242-20-4 [RN]
3-Thiazolidineacetic acid, 5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-thioxo-, (5R)- [ACD/Index Name]
Acide [(5R)-5-(2,3-dibromo-5-éthoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acétique [French] [ACD/IUPAC Name]
[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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

322 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 599.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.6±32.9 °C
Index of Refraction: 1.749
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 22.88
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 97.6±5.0 dyne/cm
Molar Volume: 248.6±5.0 cm3

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