ChemSpider 2D Image | 7-{[(E)-[(4E)-4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-ylidene](hydroxy)methyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 -carboxylic acid | C17H17N7O8S4

7-{[(E)-[(4E)-4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-ylidene](hydroxy)methyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 -carboxylic acid

  • Molecular FormulaC17H17N7O8S4
  • Average mass575.619 Da
  • Monoisotopic mass575.002136 Da
  • ChemSpider ID95664430

More details:

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

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(E)-[(4E)-4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]hydroxymethyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]me thyl]-8-oxo- [ACD/Index Name]
7-{[(E)-[(4E)-4-(2-Amino-1-carboxy-2-oxoethyliden)-1,3-dithietan-2-yliden](hydroxy)methyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-ca rbonsäure [German] [ACD/IUPAC Name]
7-{[(E)-[(4E)-4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-ylidene](hydroxy)methyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 -carboxylic acid [ACD/IUPAC Name]
Acide 7-{[(E)-[(4E)-4-(2-amino-1-carboxy-2-oxoéthylidène)-1,3-dithiétan-2-ylidène](hydroxy)méthyl]amino}-7-méthoxy-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]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: 2.1±0.1 g/cm3
Boiling Point: 908.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.3±3.0 kJ/mol
Flash Point: 503.1±37.1 °C
Index of Refraction: 1.921
Molar Refractivity: 131.5±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -5.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 324 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 111.1±7.0 dyne/cm
Molar Volume: 278.1±7.0 cm3

Click to predict properties on the Chemicalize site


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