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Molecule
Ceftezole Sodium
CAS: 41136-22-5 · C13H12N8NaO4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41136-22-5
- Molecular Formula
- C13H12N8NaO4S3
- Molecular Mass
- 463.48 g/mol
Identifiers
CAS Registry Number
41136-22-5
SMILES
O=C(O)C1=C(CSc2nncs2)CS[C@@H]2[C@H](N=C(O)Cn3cnnn3)C(=O)N12.[Na]
InChI Key
LULDFGMJOLSEIH-JHQAJZDGSA-N
InChI
InChI=1S/C13H12N8O4S3.Na/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13;/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25);/t8-,11-;/m1./s1
Names and Synonyms
- Ceftezole Sodium Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, sodium salt (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, monosodium salt, (6R-trans)- Synonym
- Sodium 7-[(1H-tetrazol-4-yl)acetyl]-3-(1,3,4-thiadiazol-5-ylthio)cephalosporanate Synonym
- Ceftezole sodium Synonym
- Celoslin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.48 g/mol | CAS Common Chemistry |
| 463.4820000000002 g/mol | RDKit | |
| 463.482 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NN=CS2)CSC3N1C(=O)C3NC(=O)CN4N=NN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N8O4S3.Na/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13;/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25);/t8-,11-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LULDFGMJOLSEIH-JHQAJZDGSA-N | CAS Common Chemistry |
| Name | Ceftezole sodium | 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 | -0.4849999999999999 | RDKit |
| -0.485 | RDKit | |
| Molar Refractivity | 105.80960000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| Exact Mass | 463.0041331440001 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 |
|---|
200 ppm
180
160
140
120
100
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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 = 463.48 g/mol. Edit any field — others recompute live.
