ChemSpider 2D Image | (6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)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

(6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)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 ID24541326
  • 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

(6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)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]
(6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)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-[[(2E)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-8-oxo-3-[(1,2,3-thiadiazol-5-ylthio)methyl]-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)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]
(6R,7S)-7-(((2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-acetyl)amino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
7-[(2E)-2-(2-amino(1,3-thiazol-4-yl))-3-methoxy-3-azaprop-2-enoylamino](7S,7aR)-6-oxo-3-(1,2,3-thiadiazol-5-ylthiomethyl)-2H,7H-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.924
Molar Refractivity: 123.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 280 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 101.9±7.0 dyne/cm
Molar Volume: 259.8±7.0 cm3

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