ChemSpider 2D Image | (6R,7Z)-4-Methylene-7-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethylidene}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5,5-dioxide | C17H19N5O7S2

(6R,7Z)-4-Methylene-7-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethylidene}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5,5-dioxide

  • Molecular FormulaC17H19N5O7S2
  • Average mass469.492 Da
  • Monoisotopic mass469.072601 Da
  • ChemSpider ID25064023

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R,7Z)-4-Methylen-7-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyliden}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure-5,5-dioxid [German] [ACD/IUPAC Name]
(6R,7Z)-4-Methylene-7-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethylidene}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5,5-dioxide [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[2-(1,1-dimethylethoxy)-2-oxoethylidene]-4-methylene-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, 5,5-dioxide, (6R,7Z)- [ACD/Index Name]
Acide (6R,7Z) 5,5-dioxyde de 4-méthylène-7-{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthylidène}-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]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1205934/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 772.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 421.1±35.7 °C
Index of Refraction: 1.709
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 287.7±7.0 cm3

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