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Molecule
Cephalothin
CAS: 153-61-7 · C16H16N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153-61-7
- Molecular Formula
- C16H16N2O6S2
- Molecular Mass
- 396.45 g/mol
Identifiers
CAS Registry Number
153-61-7
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1
InChI Key
XIURVHNZVLADCM-IUODEOHRSA-N
InChI
InChI=1S/C16H16N2O6S2/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 Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (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) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (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]-, (6R,7R)- Synonym
- (6R,7R)-3-[(Acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 3-(Acetoxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefalotin Synonym
- Cephalothin Synonym
- CT Synonym
- 7-(Thiophene-2-acetamido)cephalosporin Synonym
- Cephalotin Synonym
- 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid Synonym
- 7-(2-Thienylacetamido)cephalosporanic acid Synonym
- 7-[2-(2-Thienyl)acetylamido]cephalosporanic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.45 g/mol | CAS Common Chemistry |
| 396.4460000000001 g/mol | RDKit | |
| 396.446 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CC=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O6S2/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=XIURVHNZVLADCM-IUODEOHRSA-N | CAS Common Chemistry |
| Melting Point | 160-160.5 °C | CAS Common Chemistry |
| Name | Cephalothin | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 1.4325999999999999 | RDKit |
| 1.4326 | RDKit | |
| Molar Refractivity | 96.26160000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 396.04497823200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
External Resources
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MW = 396.45 g/mol. Edit any field — others recompute live.
