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Molecule
Cefozopran
CAS: 113359-04-9 · C19H17N9O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113359-04-9
- Molecular Formula
- C19H17N9O5S2
- Molecular Mass
- 515.54 g/mol
Identifiers
CAS Registry Number
113359-04-9
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nc(=N)s[nH]1
InChI Key
QDUIJCOKQCCXQY-WHJQOFBOSA-N
InChI
InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1
Names and Synonyms
- Cefozopran Common Name
- Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt Synonym
- Imidazo[1,2-b]pyridazinium, 1-[[7-[[(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, [6R-[6α,7β(Z)]]- Synonym
- Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt Synonym
- 1,2,4-Thiadiazole, imidazo[1,2-b]pyridazinium deriv. Synonym
- SCE 2787 Synonym
- Cefozopran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.54 g/mol | CAS Common Chemistry |
| 515.5370000000001 g/mol | RDKit | |
| 515.537 g/mol | RDKit | |
| 517.539 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-])C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=NSC(=N3)N)C[N+]=4C=CN5N=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QDUIJCOKQCCXQY-WHJQOFBOSA-N | CAS Common Chemistry |
| Name | Cefozopran | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 188.32999999999998 Ų | RDKit |
| 188.33 Ų | RDKit | |
| LogP | -1.8192299999999957 | RDKit |
| -1.8192 | RDKit | |
| Molar Refractivity | 120.22920000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 515.0794066440002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 515.54 g/mol. Edit any field — others recompute live.
