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Molecule
Ceftiofur Sodium
CAS: 104010-37-9 · C19H17N5NaO7S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104010-37-9
- Molecular Formula
- C19H17N5NaO7S3
- Molecular Mass
- 546.56 g/mol
Identifiers
CAS Registry Number
104010-37-9
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(=N)[nH]1.[Na]
InChI Key
DJTLOEQCWGUKEM-JUODUXDSSA-N
InChI
InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/b23-11-;/t12-,16-;/m1./s1
Names and Synonyms
- Ceftiofur 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]-3-[[(2-furanylcarbonyl)thio]methyl]-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]-3-[[(2-furanylcarbonyl)thio]methyl]-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]-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-, monosodium salt, (6R,7R)- Synonym
- Ceftiofur sodium Synonym
- Naxcel Synonym
- U 64279E Synonym
- Ceftiofur sodium salt Synonym
- sodium ceftiofur Synonym
- Xceft Synonym
- Excenell Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.56 g/mol | CAS Common Chemistry |
| 546.5640000000002 g/mol | RDKit | |
| 546.564 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC(=O)C=2OC=CC2)CSC3N1C(=O)C3NC(=O)C(=NOC)C=4N=C(SC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/b23-11-;/t12-,16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DJTLOEQCWGUKEM-JUODUXDSSA-N | CAS Common Chemistry |
| Name | Ceftiofur sodium | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 181.64 Ų | RDKit |
| LogP | 1.27087 | RDKit |
| 1.2709 | RDKit | |
| 1.17 | chempirical lib | |
| Molar Refractivity | 130.92650000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 546.0187801640001 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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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 = 546.56 g/mol. Edit any field — others recompute live.
