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Molecule
Cefmetazole
CAS: 56796-20-4 · C15H17N7O5S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56796-20-4
- Molecular Formula
- C15H17N7O5S3
- Molecular Mass
- 471.55 g/mol
Identifiers
CAS Registry Number
56796-20-4
SMILES
CO[C@@]1(N=C(O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChI Key
SNBUBQHDYVFSQF-HIFRSBDPSA-N
InChI
InChI=1S/C15H17N7O5S3/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 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-, (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-, (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-, (6R,7S)- Synonym
- (6R,7S)-7-[[2-[(Cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- CS 1170 Synonym
- SKF 83088 Synonym
- Cefmetazole Synonym
- U 72791a Synonym
- U 72791 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.55 g/mol | CAS Common Chemistry |
| 471.54600000000016 g/mol | RDKit | |
| 471.546 g/mol | RDKit | |
| 472.41 g/mol | chempirical lib | |
| Canonical SMILES | N#CCSCC(=O)NC1(OC)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CSC21 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N7O5S3/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=SNBUBQHDYVFSQF-HIFRSBDPSA-N | CAS Common Chemistry |
| Name | Cefmetazole | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 0.11198000000000063 | RDKit |
| 0.112 | RDKit | |
| Molar Refractivity | 110.01760000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 471.04532964400016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 471.55 g/mol. Edit any field — others recompute live.
