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Molecule
Cefazedone
CAS: 56187-47-4 · C18H15Cl2N5O5S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56187-47-4
- Molecular Formula
- C18H15Cl2N5O5S3
- Molecular Mass
- 548.46 g/mol
Identifiers
CAS Registry Number
56187-47-4
SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChI Key
VTLCNEGVSVJLDN-MLGOLLRUSA-N
InChI
InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1
Names and Synonyms
- Cefazedone Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R-trans)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[2-(3,5-Dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefazedone Synonym
- Refosporen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.46 g/mol | CAS Common Chemistry |
| 548.4550000000002 g/mol | RDKit | |
| 548.455 g/mol | RDKit | |
| 548.428 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=C(S2)C)CSC3N1C(=O)C3NC(=O)CN4C=C(Cl)C(=O)C(Cl)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTLCNEGVSVJLDN-MLGOLLRUSA-N | CAS Common Chemistry |
| Name | Cefazedone | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.98 Ų | RDKit |
| LogP | 2.6862200000000005 | RDKit |
| 2.6862 | RDKit | |
| Molar Refractivity | 127.69760000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 546.9612369399999 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
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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.
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MW = 548.46 g/mol. Edit any field — others recompute live.
