1-{[(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium pentahydrate

• ChemBase ID: 313093
• Molecular Formular: C22H32N6O12S2
• Molecular Mass: 636.65248
• Monoisotopic Mass: 636.15196249
• SMILES: N12C(=C(CS[C@@H]1[C@@H](C2=O)NC(=O)/C(=N/OC(C(=O)O)(C)C)/c1nc(sc1)N)C[n+]1ccccc1)C(=O)[O-].O.O.O.O.O
• Canonical SMILES: O=C1[C@@H](NC(=O)/C(=N/OC(C(=O)O)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)[O-].O.O.O.O.O
• InChI: InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13+;;;;;/t14-,18-;;;;;/m1...../s1
• InChIKey: NMVPEQXCMGEDNH-NLYPMKEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium pentahydrate
• IUPAC Traditional name: 1-{[(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium pentahydrate
• Synonyms: ceftazidime pentahydrate

Database IDs

• CAS Number: 78439-06-2

CALCULATED PROPERTIES

• Acid pKa: 2.7689743
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -5.4758763
• LogD (pH = 7.4): -6.9236097
• Log P: -4.5463347
• Molar Refractivity: 143.8809 cm^3
• Polarizability: 50.377937 Å^3
• Polar Surface Area: 191.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Pentahydrate