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Ceftezole
CAS: 26973-24-0 | C13H12N8O4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26973-24-0
Molecular Formula:
C13H12N8O4S3
Molecular Mass:
440.49 g/mol
Names and Synonyms:
Ceftezole
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, (6R,7R)-
(6R,7R)-8-Oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FR 10123
Ceftezole
Ceftezol
CG-B 3Q
CTZ
Identifiers:
SMILES:
O=C(O)C1=C(CSc2nncs2)CS[C@@H]2[C@H](N=C(O)Cn3cnnn3)C(=O)N12
InChI:
InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
Key Properties
Melting Point
155 °C (decomp)
CAS Common Chemistry
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 | 440.49 g/mol | CAS Common Chemistry |
| 440.4920000000002 g/mol | RDKit | |
| 440.0143638640001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=CS2)CSC3N1C(=O)C3NC(=O)CN4N=NN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DZMVCVMFETWNIU-LDYMZIIASA-N | CAS Common Chemistry |
| Melting Point | 155 °C (decomp) | CAS Common Chemistry |
| Name | Ceftezole | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.57999999999998 Ų | RDKit |
| LogP | -0.1041999999999999 | RDKit |
| Molar Refractivity | 100.05560000000003 | RDKit |
