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Molecule
Ceftizoxime Sodium
CAS: 68401-82-1 · C13H13N5NaO5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68401-82-1
- Molecular Formula
- C13H13N5NaO5S2
- Molecular Mass
- 406.40 g/mol
Identifiers
CAS Registry Number
68401-82-1
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1.[Na]
InChI Key
LNJZODVQDGCASS-LIGXYSTNSA-N
InChI
InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/b17-7-;/t8-,11-;/m1./s1
Names and Synonyms
- Ceftizoxime Sodium Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, sodium salt (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, (6R,7R)- Synonym
- FK 749 Synonym
- Ceftizoxime sodium Synonym
- Sodium 7-[2-(2-aminothiazol-4-yl)-2-methoxyiminoacetamido]-3-cephem-4-carboxylate Synonym
- Ceftizoxime sodium salt Synonym
- Ceftix Synonym
- Eposerin Synonym
- Cefizox Synonym
- Ceftizon Synonym
- SKF 88373 Synonym
- FR 13479 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.40 g/mol | CAS Common Chemistry |
| 406.401 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CCSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/b17-7-;/t8-,11-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LNJZODVQDGCASS-LIGXYSTNSA-N | CAS Common Chemistry |
| Name | Ceftizoxime sodium | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.43 Ų | RDKit |
| 160.86 Ų | chempirical lib | |
| LogP | -0.26592999999999944 | RDKit |
| -0.2659 | RDKit | |
| Molar Refractivity | 96.48700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 406.0255797960001 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 = 406.40 g/mol. Edit any field — others recompute live.
