ChemSpider 2D Image | (1S)-1-[(Isopropoxycarbonyl)oxy]ethyl (6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C22H27N5O8S2

(1S)-1-[(Isopropoxycarbonyl)oxy]ethyl (6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC22H27N5O8S2
  • Average mass553.609 Da
  • Monoisotopic mass553.130127 Da
  • ChemSpider ID68024716

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S)-1-[(Isopropoxycarbonyl)oxy]ethyl (6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(1S)-1-[(Isopropoxycarbonyl)oxy]ethyl-(6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6S)-7-{[(2E)-2-(2-Imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-isopropényl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de (1S)-1-[(isopropoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-(2,3-dihydro-2-imino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-3-(1-methylethenyl)-8-oxo-, (1S)-1-[[(1-methylethoxy)carbonyl]oxy ]ethyl ester, (6S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.23
Polar Surface Area: 219 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 361.3±7.0 cm3

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