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(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
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ChemBase ID:
73093
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Molecular Formular:
C19H18ClN5O7S3
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Molecular Mass:
560.02352
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Monoisotopic Mass:
559.00568862
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SMILES and InChIs
SMILES:
N12[C@H](SCC(=C1C(=O)O)CSC(=O)c1occc1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1nc(sc1)N.Cl
Canonical SMILES:
CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.Cl
InChI:
InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16-;/m1./s1
InChIKey:
KEQFDTJEEQKVLM-BIDYTWAPSA-N
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Cite this record
CBID:73093 http://www.chembase.cn/molecule-73093.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
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IUPAC Traditional name
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(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.6681464
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H Acceptors
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9
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H Donor
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3
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LogD (pH = 5.5)
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-1.4816617
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LogD (pH = 7.4)
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-2.44558
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Log P
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0.22351335
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Molar Refractivity
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124.5146 cm3
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Polarizability
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47.04454 Å3
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Polar Surface Area
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177.42 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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Salt Data
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hydrochloride
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S2543
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Research Area: Infection Biological Activity: Ceftiofur hydrochloride is a hydrochloride of ceftiofur that is a broad spectrum cephalosporin. Ceftiofur hydrochloride is resistant to the antibiotic resistance enzyme beta-lactamase. Ceftiofur hydrochloride has activity against Gram-positive and Gram-negative bacteria. E. coli strains resistant to ceftiofur have been reported. Ceftiofur was more active than was ampicillin against all strains tested including beta-lactamase-producing organisms. In mice with systemic infections, ceftiofur was more active than or equivalent to ampicillin, cephalothin, cefamandole, cloxacillin, cefoperazone, or pirlimycin. These protection tests included infections with Escherichia coli, Haemophilus pleuropneumoniae, H somnus, Pasteurella haemolytica, P multocida, Salmonella typhimurium, or Staphylococcus aureus. In infant mice with E coli-induced lethal diarrhea and in mice with S aureus and E coli-induced mastitis, ceftiofur was comparable or more active than was ampicillin. [1][2][3] |
PATENTS
PATENTS
PubChem Patent
Google Patent