ChemSpider 2D Image | (4S,5S,6S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-azetidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C16H21N3O4S2

(4S,5S,6S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-azetidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC16H21N3O4S2
  • Average mass383.486 Da
  • Monoisotopic mass383.097351 Da
  • ChemSpider ID82963450

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,5S,6S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-azetidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(4S,5S,6S)-3-{[1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-azetidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4S,5S,6S)- [ACD/Index Name]
Acide (4S,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)-3-azétidinyl]sulfanyl}-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 624.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 331.5±34.3 °C
Index of Refraction: 1.826
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 76.8±7.0 dyne/cm
Molar Volume: 218.8±7.0 cm3

Click to predict properties on the Chemicalize site


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