ChemSpider 2D Image | 7-{[(Z)-N-(1-Amino-2-phenylethylidene)glycyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C21H22N6O4S3

7-{[(Z)-N-(1-Amino-2-phenylethylidene)glycyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC21H22N6O4S3
  • Average mass518.632 Da
  • Monoisotopic mass518.086487 Da
  • ChemSpider ID171554

More details:

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

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[[(1Z)-1-amino-2-phenylethylidene]amino]acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo- [ACD/Index Name]
7-{[(Z)-N-(1-Amino-2-phenylethyliden)glycyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
7-{[(Z)-N-(1-Amino-2-phenylethylidene)glycyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-{[(Z)-N-(1-amino-2-phényléthylidène)glycyl]amino}-3-{[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R-trans)-7-((((1-Imino-2-phenylethyl)amino)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
40158-24-5 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((1-imino-2-phenylethyl)amino)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-
5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2- CARBOXYLIC ACID,7-[[[(1-IMINO-2-PHENYLETHYL)- AMINO]ACETYL]AMINO]-3-[[(5-METHYL-1,3,4- THIADIAZOL-2-YL)THIO]METHYL]-8-OXO-,(6RTRANS)-
Antibiotic BL-S 339
BL-S 339

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: 1.796
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 76.6±7.0 dyne/cm
Molar Volume: 314.4±7.0 cm3

Click to predict properties on the Chemicalize site


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