sodium;(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Base Information

• Chemical Name: sodium;(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• CAS No.: 4414-51-1
• Molecular Formula: C18H19 Cl N2 O4 S2 . Na
• Molecular Weight: 450.93
• Mol file: 4414-51-1.mol

Synonyms:thiocillin

Chemical Property of sodium;(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.82E-23mmHg at 25°C
• Boiling Point: 742.4°C at 760 mmHg
• Flash Point: 402.8°C
• PSA: 140.80000
• LogP: 3.45380
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 449.0372464
• Heavy Atom Count: 28
• Complexity: 684

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(=CC3=CC=CC=C3Cl)SC)C(=O)O)C.[Na+]
• Isomeric SMILES: CC1([C@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)/C(=C\C3=CC=CC=C3Cl)/SC)C(=O)O)C.[Na+]