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Cefozopran
CAS: 113359-04-9 | C19H17N9O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113359-04-9
Molecular Formula:
C19H17N9O5S2
Molecular Mass:
515.54 g/mol
Names and Synonyms:
Cefozopran
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
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)]]-
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
1,2,4-Thiadiazole, imidazo[1,2-b]pyridazinium deriv.
SCE 2787
Cefozopran
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.54 g/mol | CAS Common Chemistry |
| 515.5370000000001 g/mol | RDKit | |
| 515.0794066440002 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 188.32999999999998 Ų | RDKit |
| LogP | -1.8192299999999957 | RDKit |
| Molar Refractivity | 120.22920000000002 | RDKit |
