sodium 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: 813535
• Molecular Formular: C13H12N5NaO5S2
• Molecular Mass: 405.38465
• Monoisotopic Mass: 405.01775479
• SMILES: [Na+].CO/N=C(\C(=O)NC1C2SCC=C(N2C1=O)C(=O)[O-])/c1csc(N)n1
• Canonical SMILES: [O-]C(=O)C1=CCSC2N1C(=O)C2NC(=O)/C(=N\OC)/c1csc(n1)N.[Na+]
• InChI: InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(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-
• InChIKey: ADLFUPFRVXCDMO-TULZRXOXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 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 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
• Synonyms: CEFTIZOXIME SODIUM

Database IDs

• CAS Number: 68401-82-1

CALCULATED PROPERTIES

• Acid pKa: 3.1289454
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.4386399
• LogD (pH = 7.4): -3.5811813
• Log P: -1.3609625
• Molar Refractivity: 100.7372 cm^3
• Polarizability: 33.594063 Å^3
• Polar Surface Area: 150.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%