S-Methyl Cefmetazole
Basic information
- CAS
68576-47-6- Standard SMILES
CS[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21- InChIKey
XWKWCPOCBYWASE-HIFRSBDPSA-N- Molecular formula
- C15H17N7O4S4
- Average molar mass
- 487.6 g/mol
- Monoisotopic mass
- 487.02248674
Names & identifiers
- Preferred name
- S-Methyl Cefmetazole
- IUPAC
- (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methylsulfanyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- Cefmetazole Impurity 4
- Molecular formula
- C15H17N7O4S4
- Molecular weight
- 487.6
Names & synonyms
68576-47-6(6R,7S)-7-[[2-(Cyanomethylsulfanyl)acetyl]amino]-7-methylsulfanyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidS-Methyl Cefmetazole(6R,7S)-7-(2-((cyanomethyl)thio)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-7-(methylthio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCefmetazole Sodium Impurity 24Q2N6PEJ9HXCefmetazole Sodium Impurity 31(6R,7S)-7-(2-((cyanomethyl)thio)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)methyl)thio)-7-(methylthio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-7-(methylthio)-8-oxo-, (6R-cis)-MZEUIQHMCCTUBE-CABCVRRESA-NCefmetazole S-Methyl ImpurityCefmetazole Sodium Impurity 1
Show more names
sodium(6R,7S)-7-(2-((cyanomethyl)thio)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-7-(methylthio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-7-(methylthio)-8-oxo-, (6R-cis)- (9CI)Cefmetazole impurity 6/S-Methyl Cefmetazole/(6R-cis)-7-[[[(Cyanomethyl)thio]acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-7-(methylthio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
68576-47-6- PubChem CID
- 129010488
- UNII
- Q2N6PEJ9HX
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 255 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 818
Physicochemical properties
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 2.62 · 2.62±0.50(Predicted)
Chemistry & industry
Applications
UsesS-Methyl-cefmetazole is an impurity of Cefmetazole (C242850), which is a semi-synthetic antibiotic derived from Cephamycin. Antibacterial.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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