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Molecule
4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 3-Methyl-7-Oxo-3-(1H-1,2,3-Triazol-1-Ylmethyl)-, Diphenylmethyl Ester, 4,4-Dioxide, (2S,3S,5R)-
CAS: 89789-07-1 · C23H22N4O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89789-07-1
- Molecular Formula
- C23H22N4O5S
- Molecular Mass
- 466.52 g/mol
Identifiers
CAS Registry Number
89789-07-1
SMILES
C[C@]1(Cn2ccnn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O
InChI Key
PHGXFQIAGFMIHJ-NWSQWKLXSA-N
InChI
InChI=1S/C23H22N4O5S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)33(23,30)31)22(29)32-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3/t19-,21+,23+/m1/s1
Names and Synonyms
- 4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 3-Methyl-7-Oxo-3-(1H-1,2,3-Triazol-1-Ylmethyl)-, Diphenylmethyl Ester, 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)-, diphenylmethyl ester, 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)-, diphenylmethyl ester, 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
- Tazobactam diphenylmethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.52 g/mol | CAS Common Chemistry |
| 466.5190000000002 g/mol | RDKit | |
| 466.519 g/mol | RDKit | |
| 467.52 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3N4C(=O)CC4S(=O)(=O)C3(C)CN5N=NC=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22N4O5S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)33(23,30)31)22(29)32-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3/t19-,21+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHGXFQIAGFMIHJ-NWSQWKLXSA-N | CAS Common Chemistry |
| Name | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, diphenylmethyl ester, 4,4-dioxide, (2S,3S,5R)- | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.46000000000001 Ų | RDKit |
| 111.46 Ų | RDKit | |
| LogP | 1.7249999999999999 | RDKit |
| 1.725 | RDKit | |
| Molar Refractivity | 117.20480000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 466.13109080399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 466.52 g/mol. Edit any field — others recompute live.
