ChemSpider 2D Image | (6R)-3-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C18H16N4O4S3

(6R)-3-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC18H16N4O4S3
  • Average mass448.539 Da
  • Monoisotopic mass448.033356 Da
  • ChemSpider ID23177782
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(6R)-3-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R)-3-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(phenylacetyl)amino]-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, 3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-8-oxo-7-[(2-phenylacetyl)amino]-, (6R)- [ACD/Index Name]
Acide (6R)-3-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(2-phénylacétyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(R)-3-(5-Methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-8-oxo-7-phenylacetylamino-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.751
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.93
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): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 95.7±5.0 dyne/cm
Molar Volume: 275.4±5.0 cm3

Click to predict properties on the Chemicalize site






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