2,2,2-trichloroethyl (6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 192437
• Molecular Formular: C18H17Cl3N2O4S
• Molecular Mass: 463.76258
• Monoisotopic Mass: 461.99746107
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)OCC(Cl)(Cl)Cl)C)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCC(Cl)(Cl)Cl)C)Cc1ccccc1
• InChI: InChI=1S/C18H17Cl3N2O4S/c1-10-8-28-16-13(22-12(24)7-11-5-3-2-4-6-11)15(25)23(16)14(10)17(26)27-9-18(19,20)21/h2-6,13,16H,7-9H2,1H3,(H,22,24)/t13-,16-/m1/s1
• InChIKey: DYSKJEHQMVZZTP-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl (6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: 2,2,2-trichloroethyl (6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• PubChem SID: 164248347
• PubChem CID: 2326288

CALCULATED PROPERTIES

• Acid pKa: 10.502624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8974168
• LogD (pH = 7.4): 2.897117
• Log P: 2.8974206
• Molar Refractivity: 110.7015 cm^3
• Polarizability: 42.691265 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds