sodium (7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 187964
• Molecular Formular: C16H16N5NaO7S2
• Molecular Mass: 477.44731
• Monoisotopic Mass: 477.03888416
• SMILES: N12C(=O)[C@H](C1SCC(=C2C(=O)[O-])COC(=O)C)NC(=O)/C(=N\OC)/c1nc(sc1)N.[Na+]
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2C1SCC(=C2C(=O)[O-])COC(=O)C.[Na+]
• InChI: InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14?;/m1./s1
• InChIKey: AZZMGZXNTDTSME-CECADGPWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium (7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• PubChem SID: 164243874
• PubChem CID: 23704775

CALCULATED PROPERTIES

• Acid pKa: 3.1773155
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.9842594
• LogD (pH = 7.4): -4.1677856
• Log P: -1.9052299
• Molar Refractivity: 115.9454 cm^3
• Polarizability: 39.9619 Å^3
• Polar Surface Area: 176.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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