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Ceftizoxime
CAS: 68401-81-0 | C13H13N5O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68401-81-0
Molecular Formula:
C13H13N5O5S2
Molecular Mass:
383.41 g/mol
Names and Synonyms:
Ceftizoxime
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)-
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)]]-
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)-
(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
Ceftizoxime
Epocelin
Ceftisomin
Identifiers:
SMILES:
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1
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
Key Properties
Melting Point
227 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.41 g/mol | CAS Common Chemistry |
| 383.411 g/mol | RDKit | |
| 383.0358105160001 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 |
| Name | Ceftizoxime | 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 |
| LogP | 0.11487000000000014 | RDKit |
| Molar Refractivity | 90.73300000000003 | RDKit |
