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Molecule
Cephalothin Sodium
CAS: 58-71-9 · C16H16N2NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-71-9
- Molecular Formula
- C16H16N2NaO6S2
- Molecular Mass
- 419.44 g/mol
Identifiers
CAS Registry Number
58-71-9
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1.[Na]
InChI Key
XXDPRVHYESWPEX-XRZFDKQNSA-N
InChI
InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/t12-,15-;/m1./s1
Names and Synonyms
- Cephalothin Sodium Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, sodium salt (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-, acetate (ester), monosodium salt Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, monosodium salt, (6R-trans)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, monosodium salt, (6R,7R)- Synonym
- 38253 Synonym
- Cephalothin sodium Synonym
- Sodium cephalothin Synonym
- Sodium cephalotin Synonym
- Sodium 3-acetoxymethyl-7β-(2-thienylacetamido)ceph-3-em-4-carboxylate Synonym
- Sodium 7-(2-thienylacetamido)-3-acetoxymethyl-3-cephem-4-carboxylate Synonym
- Sodium (thienylacetamido)cephalosporanate Synonym
- Sodium 7-[2-(2-thienyl)acetamido]cephalosporanate Synonym
- Keflin Synonym
- Lilly 38253 Synonym
- Microtin Synonym
- Cefalothine sodium Synonym
- Cefalothin sodium Synonym
- Cepovenin Synonym
- Ceporacin Synonym
- Seffin Synonym
- Cephalothin sodium salt Synonym
- Sodium cefalotin Synonym
- Synclotin Synonym
- Cephation Synonym
- Lospoven Synonym
- Coaxin Synonym
- Averon 1 Synonym
- Toricelocin Synonym
- Cemastin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.44 g/mol | CAS Common Chemistry |
| 419.4360000000001 g/mol | RDKit | |
| 419.436 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CC=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/t12-,15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XXDPRVHYESWPEX-XRZFDKQNSA-N | CAS Common Chemistry |
| Melting Point | 204.5 °C | CAS Common Chemistry |
| Name | Cephalothin sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.5 Ų | RDKit |
| LogP | 1.0518 | RDKit |
| Molar Refractivity | 102.01560000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 419.0347475120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 419.44 g/mol. Edit any field — others recompute live.
