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Molecule
Cefmetazole Sodium
CAS: 56796-39-5 · C15H17N7NaO5S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56796-39-5
- Molecular Formula
- C15H17N7NaO5S3
- Molecular Mass
- 494.54 g/mol
Identifiers
CAS Registry Number
56796-39-5
SMILES
CO[C@@]1(N=C(O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.[Na]
InChI Key
QTNLVCQCRNPXAJ-PBCQUBLHSA-N
InChI
InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/t13-,15+;/m1./s1
Names and Synonyms
- Cefmetazole Sodium Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, sodium salt (1:1), (6R,7S)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, (6R-cis)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, (6R,7S)- Synonym
- CS-1170 sodium salt Synonym
- Sodium cefmetazole Synonym
- Cefmetazone Synonym
- Cefmetazole-Na Synonym
- Cefmetazole sodium Synonym
- Metazol Synonym
- Zefazone Synonym
- Cefmetazon Synonym
- Metafar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.54 g/mol | CAS Common Chemistry |
| 494.5360000000002 g/mol | RDKit | |
| 494.536 g/mol | RDKit | |
| 496.408 g/mol | chempirical lib | |
| Canonical SMILES | [Na].N#CCSCC(=O)NC1(OC)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CSC21 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/t13-,15+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QTNLVCQCRNPXAJ-PBCQUBLHSA-N | CAS Common Chemistry |
| Name | Cefmetazole sodium | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 166.82 Ų | RDKit |
| LogP | -0.26881999999999895 | RDKit |
| -0.2688 | RDKit | |
| Molar Refractivity | 115.77160000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 494.0350989240002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 494.54 g/mol. Edit any field — others recompute live.
