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Molecule
Panipenem
CAS: 87726-17-8 · C15H21N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87726-17-8
- Molecular Formula
- C15H21N3O4S
- Molecular Mass
- 339.42 g/mol
Identifiers
CAS Registry Number
87726-17-8
SMILES
CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChI Key
TYMABNNERDVXID-DLYFRVTGSA-N
InChI
InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1
Names and Synonyms
- Panipenem Common Name
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[(3S)-1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-, (5R,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-, [5R-[3(S*),5α,6α(R*)]]- Synonym
- (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[(3S)-1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Synonym
- RS 533 Synonym
- CS 533 Synonym
- Panipenem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.42 g/mol | CAS Common Chemistry |
| 339.4170000000001 g/mol | RDKit | |
| 339.417 g/mol | RDKit | |
| 339.41 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(SC2CN(C(=N)C)CC2)CC3N1C(=O)C3C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYMABNNERDVXID-DLYFRVTGSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C (decomp) | CAS Common Chemistry |
| Name | Panipenem | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.92999999999999 Ų | RDKit |
| 104.93 Ų | RDKit | |
| LogP | 0.6987700000000001 | RDKit |
| 0.6988 | RDKit | |
| Molar Refractivity | 86.05330000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 339.125277152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 339.42 g/mol. Edit any field — others recompute live.
