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Molecule
Mezlocillin
CAS: 51481-65-3 · C21H25N5O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51481-65-3
- Molecular Formula
- C21H25N5O8S2
- Molecular Mass
- 539.59 g/mol
Identifiers
CAS Registry Number
51481-65-3
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI Key
YPBATNHYBCGSSN-VWPFQQQWSA-N
InChI
InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
Names and Synonyms
- Mezlocillin Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(2R)-2-[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]-2-phenylacetyl]amino]-7-oxo-, (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]phenylacetyl]amino]-7-oxo-, [2S-[2α,5α,6β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(2R)-[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]phenylacetyl]amino]-7-oxo-, (2S,5R,6R)- Synonym
- (2S,5R,6R)-3,3-Dimethyl-6-[[(2R)-2-[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- Mezlocillin Synonym
- BAY-f 1353 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.59 g/mol | CAS Common Chemistry |
| 539.5920000000003 g/mol | RDKit | |
| 539.592 g/mol | RDKit | |
| 539.578 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(NC(=O)N3C(=O)N(CC3)S(=O)(=O)C)C=4C=CC=CC4)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-N | CAS Common Chemistry |
| Name | Mezlocillin | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 180.47999999999996 Ų | RDKit |
| 180.48 Ų | RDKit | |
| LogP | 0.8109000000000002 | RDKit |
| 0.8109 | RDKit | |
| Molar Refractivity | 130.47820000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 539.11445476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 539.59 g/mol. Edit any field — others recompute live.
