sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 187160
• Molecular Formular: C13H12N5NaO5S2
• Molecular Mass: 405.38465
• Monoisotopic Mass: 405.01775479
• SMILES: N12C(=O)[C@H]([C@H]1SCC=C2C(=O)[O-])NC(=O)/C(=N/OC)/c1sc(nc1)N.[Na+]
• Canonical SMILES: [O-]C(=O)C1=CCS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N/OC)/c1cnc(s1)N.[Na+]
• InChI: InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(6-4-15-13(14)25-6)9(19)16-8-10(20)18-5(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7+;/t8-,11-;/m1./s1
• InChIKey: TVOQBZFDOHZOGA-GIXFXUBFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• PubChem SID: 164243070
• PubChem CID: 23703286

CALCULATED PROPERTIES

• Acid pKa: 2.9286659
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.5967038
• LogD (pH = 7.4): -3.8141384
• Log P: -1.5777586
• Molar Refractivity: 100.8933 cm^3
• Polarizability: 33.59638 Å^3
• Polar Surface Area: 150.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds