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Molecule
Cefuroxime
CAS: 55268-75-2 · C16H16N4O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55268-75-2
- Molecular Formula
- C16H16N4O8S
- Molecular Mass
- 424.39 g/mol
Identifiers
CAS Registry Number
55268-75-2
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1
InChI Key
JFPVXVDWJQMJEE-IZRZKJBUSA-N
InChI
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
Names and Synonyms
- Cefuroxime Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-furanyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-3-[[(Aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-furanyl)-2-(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefuroxime Synonym
- Cefuroxim Synonym
- Cephuroxime Synonym
- Cefaloxime Synonym
- Biofuroksym Synonym
- Cefuroxime acid Synonym
- Ketocef Synonym
- Cefasyn Synonym
- Biofuroxim Synonym
- Multisef Synonym
- Maxalac Synonym
- Zefu Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.39 g/mol | CAS Common Chemistry |
| 424.3910000000001 g/mol | RDKit | |
| 424.391 g/mol | RDKit | |
| 455.307 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)C=3OC=CC3)C2SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N | CAS Common Chemistry |
| Melting Point | 171.5-173 °C (decomp) | CAS Common Chemistry |
| Name | Cefuroxime | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 178.24 Ų | RDKit |
| 178.32 Ų | chempirical lib | |
| LogP | 0.7183700000000013 | RDKit |
| 0.7184 | RDKit | |
| Molar Refractivity | 100.1671 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 424.068884472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| 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 = 424.39 g/mol. Edit any field — others recompute live.
