ChemSpider 2D Image | (6R,7R)-7-{[(2Z)-2-[(Carboxymethoxy)amino]-2-(3H-pyrazol-3-ylidene)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C17H17N9O7S2

(6R,7R)-7-{[(2Z)-2-[(Carboxymethoxy)amino]-2-(3H-pyrazol-3-ylidene)acetyl]amino}-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 FormulaC17H17N9O7S2
  • Average mass523.503 Da
  • Monoisotopic mass523.069214 Da
  • ChemSpider ID4589485
  • 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,7R)-7-{[(2Z)-2-[(Carboxymethoxy)amino]-2-(3H-pyrazol-3-yliden)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2Z)-2-[(Carboxymethoxy)amino]-2-(3H-pyrazol-3-ylidene)acetyl]amino}-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]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-[(carboxymethoxy)amino]-1-oxo-2-(3H-pyrazol-3-ylidene)ethyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2Z)-2-[(carboxyméthoxy)amino]-2-(3H-pyrazol-3-ylidène)acétyl]amino}-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]
(6R,7R)-7-[[(2Z)-2-(CARBOXYMETHOXYAMINO)-2-PYRAZOL-3-YLIDENE-ACETYL]AM INO]-3-[(1-METHYLTETRAZOL-5-YL)SULFANYLMETHYL]-8-OXO-5-THIA-1-AZABICYC LO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((carboxymethoxy)imino)-1H-pyrazol-3-ylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6α,7β(Z)))-
84080-55-7 [RN]
Cpw 86-363

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

Cpw 86363 [DBID]

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: 1.887
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -5.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 264 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 102.8±7.0 dyne/cm
Molar Volume: 264.7±7.0 cm3

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