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Imipenem
CAS: 64221-86-9 | C12H17N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64221-86-9
Molecular Formula:
C12H17N3O4S
Molecular Mass:
299.35 g/mol
Names and Synonyms:
Imipenem
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, (5R,6S)-
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, [5R-[5α,6α(R*)]]-
(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
MK 0787
N-Formimidoylthienamycin
Imipemide
Imipenem
Tienamycin
Imipenen
Identifiers:
SMILES:
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
InChI:
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/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 | 299.35 g/mol | CAS Common Chemistry |
| 299.35200000000003 g/mol | RDKit | |
| 299.093977024 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(SCCNC=N)CC2N1C(=O)C2C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N | CAS Common Chemistry |
| Name | Imipenem | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.72 Ų | RDKit |
| LogP | -0.17602999999999924 | RDKit |
| Molar Refractivity | 74.32800000000002 | RDKit |
