ChemSpider 2D Image | (6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-pentenoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C17H19N5O6S2

(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-pentenoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC17H19N5O6S2
  • Average mass453.493 Da
  • Monoisotopic mass453.077667 Da
  • ChemSpider ID23359889

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-pentenoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-pentenoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)pent-2-enoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-1-oxo-2-penten-1-yl]amino]-8-oxo-, (6S,7S)- [ACD/Index Name]
Acide (6S,7S)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-pentenoyl]amino}-3-[(carbamoyloxy)méthyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 936.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.7±3.0 kJ/mol
Flash Point: 519.9±34.3 °C
Index of Refraction: 1.715
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 231 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 95.8±5.0 dyne/cm
Molar Volume: 277.7±5.0 cm3

Click to predict properties on the Chemicalize site


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