Back to Search
Azlocillin
CAS: 37091-66-0 | C20H23N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37091-66-0
Molecular Formula:
C20H23N5O6S
Molecular Mass:
461.50 g/mol
Names and Synonyms:
Azlocillin
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(2R)-2-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]-2-phenylacetyl]amino]-, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[[[(2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, [2S-[2α,5α,6β(S*)]]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(2R)-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, (2S,5R,6R)-
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[[(2R)-2-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Azlocillin
BAY-e 6905
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI:
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/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 | 461.50 g/mol | CAS Common Chemistry |
| 461.50000000000017 g/mol | RDKit | |
| 461.13690445599997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(NC(=O)N3C(=O)NCC3)C=4C=CC=CC4)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N | CAS Common Chemistry |
| Name | Azlocillin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 158.62 Ų | RDKit |
| LogP | 1.3432999999999997 | RDKit |
| Molar Refractivity | 118.46320000000004 | RDKit |
