ChemSpider 2D Image | (6S)-7-({[(E)-(Hydroxymethylene)amino](2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl}amino)-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C16H15N7O5S4

(6S)-7-({[(E)-(Hydroxymethylene)amino](2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl}amino)-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC16H15N7O5S4
  • Average mass513.594 Da
  • Monoisotopic mass513.001770 Da
  • ChemSpider ID68025227

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(6S)-7-({[(E)-(Hydroxymethylen)amino](2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl}amino)-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S)-7-({[(E)-(Hydroxymethylene)amino](2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl}amino)-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2,3-dihydro-2-imino-4-thiazolyl)-2-[[(1E)-hydroxymethylene]amino]acetyl]amino]-8-oxo-3-[(1,2,3-thiadiazol-5-ylthio)methyl]-, (6S)- [ACD/Index Name]
Acide (6S)-7-({2-[(E)-(hydroxyméthylène)amino]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acétyl}amino)-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)méthyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Cgp 31523A

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.965
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 285 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 112.8±7.0 dyne/cm
Molar Volume: 251.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement