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Molecule
Azlocillin
CAS: 37091-66-0 · C20H23N5O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37091-66-0
- Molecular Formula
- C20H23N5O6S
- Molecular Mass
- 461.50 g/mol
Identifiers
CAS Registry Number
37091-66-0
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 Key
JTWOMNBEOCYFNV-NFFDBFGFSA-N
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
Names and Synonyms
- Azlocillin Common Name
- 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)- Synonym
- 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*)]]- Synonym
- 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)- Synonym
- (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 Synonym
- Azlocillin Synonym
- BAY-e 6905 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.50 g/mol | CAS Common Chemistry |
| 461.50000000000017 g/mol | RDKit | |
| 461.5 g/mol | RDKit | |
| 461.493 g/mol | chempirical lib | |
| 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 |
| 1.3433 | RDKit | |
| Molar Refractivity | 118.46320000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 461.13690445599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 461.50 g/mol. Edit any field — others recompute live.
