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Molecule
Sefazol
CAS: 25953-19-9 · C14H14N8O4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25953-19-9
- Molecular Formula
- C14H14N8O4S3
- Molecular Mass
- 454.52 g/mol
Identifiers
CAS Registry Number
25953-19-9
SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1
InChI Key
MLYYVTUWGNIJIB-BXKDBHETSA-N
InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
Names and Synonyms
- Sefazol Synonym
- Cefazolin Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-, (6R-trans)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-, (6R,7R)- Synonym
- (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefazolin Synonym
- Cephazolin Synonym
- 7-(1-(1H)-Tetrazolylacetamido)-3-[2-(5-methyl-1,3,4-thiadiazolyl)thiomethyl]-Δ3-cephem-4-carboxylic acid Synonym
- CEZ Synonym
- 7-(1H-Tetrazol-1-ylacetamido)-3-(5-methyl-1,3,4-thiadiazol-2-yl)thiomethyl-3-cephem-4-carboxylic acid Synonym
- Cephazoline Synonym
- Elzogram Synonym
- Cefazoline Synonym
- Cephamezine Synonym
- Cefamezin Synonym
- Cefaprim Synonym
- Zinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.52 g/mol | CAS Common Chemistry |
| 454.5190000000002 g/mol | RDKit | |
| 454.519 g/mol | RDKit | |
| 455.506 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=C(S2)C)CSC3N1C(=O)C3NC(=O)CN4N=NN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C (decomp) | CAS Common Chemistry |
| Name | Cefazolin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.57999999999998 Ų | RDKit |
| 159.58 Ų | RDKit | |
| LogP | 0.20421999999999985 | RDKit |
| 0.2042 | RDKit | |
| 0.22 | chempirical lib | |
| Molar Refractivity | 104.79260000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 454.0300139280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 454.52 g/mol. Edit any field — others recompute live.
