ChemSpider 2D Image | (7R)-7-{[(2S)-2-(4-Hydroxyphenyl)-2-(5-propyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C22H26N4O5S3

(7R)-7-{[(2S)-2-(4-Hydroxyphenyl)-2-(5-propyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC22H26N4O5S3
  • Average mass522.661 Da
  • Monoisotopic mass522.106506 Da
  • ChemSpider ID5144067

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(7R)-7-{[(2S)-2-(4-Hydroxyphenyl)-2-(5-propyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(7R)-7-{[(2S)-2-(4-Hydroxyphenyl)-2-(5-propyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetyl]amino}-3-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-[[(2S)-2-(dihydro-5-propyl-6-thioxo-2H-1,3,5-thiadiazin-3(4H)-yl)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-, (7R)- [ACD/Index Name]
Acide (7R)-7-{[(2S)-2-(4-hydroxyphényl)-2-(5-propyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acétyl]amino}-3-méthyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

NCI60_017347 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.749
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 92.7±5.0 dyne/cm
Molar Volume: 334.1±5.0 cm3

Click to predict properties on the Chemicalize site


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