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Molecule
Ceftizoxime
CAS: 68401-81-0 · C13H13N5O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68401-81-0
- Molecular Formula
- C13H13N5O5S2
- Molecular Mass
- 383.41 g/mol
Identifiers
CAS Registry Number
68401-81-0
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1
InChI Key
NNULBSISHYWZJU-LLKWHZGFSA-N
InChI
InChI=1S/C13H13N5O5S2/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 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-, (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-, [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-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Ceftizoxime Synonym
- Epocelin Synonym
- Ceftisomin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Ceftizoxime | CAS Common Chemistry |
| Molecular Mass | 383.41 g/mol | CAS Common Chemistry |
| 383.411 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CCSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N5O5S2/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=NNULBSISHYWZJU-LLKWHZGFSA-N | CAS Common Chemistry |
| Melting Point | 227 °C | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 0.11487000000000014 | RDKit |
| 0.1149 | RDKit | |
| Molar Refractivity | 90.73300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 383.0358105160001 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
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40
20
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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 = 383.41 g/mol. Edit any field — others recompute live.
