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Molecule
Tazobactam
CAS: 89786-04-9 · C10H12N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89786-04-9
- Molecular Formula
- C10H12N4O5S
- Molecular Mass
- 300.30 g/mol
Identifiers
CAS Registry Number
89786-04-9
SMILES
C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChI Key
LPQZKKCYTLCDGQ-WEDXCCLWSA-N
InChI
InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
Names and Synonyms
- Tazobactam Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S,3S,5R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, [2S-(2α,3β,5α)]- Synonym
- 1H-1,2,3-Triazole, 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid deriv. Synonym
- YTR 830H Synonym
- Tazobactam Synonym
- CL 298741 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.30 g/mol | CAS Common Chemistry |
| 300.296 g/mol | RDKit | |
| 301.297 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)CC2S(=O)(=O)C1(C)CN3N=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N | CAS Common Chemistry |
| Name | Tazobactam | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.45999999999998 Ų | RDKit |
| 122.46 Ų | RDKit | |
| LogP | -1.523199999999998 | RDKit |
| -1.5232 | RDKit | |
| Molar Refractivity | 64.02160000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 300.05284048399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 300.30 g/mol. Edit any field — others recompute live.
