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Molecule
Ceftiofur Hydrochloride
CAS: 103980-44-5 · C19H18ClN5O7S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103980-44-5
- Molecular Formula
- C19H18ClN5O7S3
- Molecular Mass
- 560.04 g/mol
Identifiers
CAS Registry Number
103980-44-5
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.Cl
InChI Key
KEQFDTJEEQKVLM-JUODUXDSSA-N
InChI
InChI=1S/C19H17N5O7S3.ClH/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);1H/b23-11-;/t12-,16-;/m1./s1
Names and Synonyms
- Ceftiofur Hydrochloride 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-, hydrochloride (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-, monohydrochloride, [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-, monohydrochloride, (6R,7R)- Synonym
- Ceftiofur hydrochloride Synonym
- U 64279A Synonym
- Excenel Synonym
- U 67279A Synonym
- Excenel RTU Synonym
- Cefalus Synonym
- Spectramast LC Synonym
- Aviar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.04 g/mol | CAS Common Chemistry |
| 560.0350000000002 g/mol | RDKit | |
| 560.035 g/mol | RDKit | |
| Canonical SMILES | Cl.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.ClH/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);1H/b23-11-;/t12-,16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEQFDTJEEQKVLM-JUODUXDSSA-N | CAS Common Chemistry |
| Name | Ceftiofur hydrochloride | 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 | 2.07347 | RDKit |
| 2.0735 | RDKit | |
| Molar Refractivity | 132.4205 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 559.005688596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 560.04 g/mol. Edit any field — others recompute live.
