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Amoxicillin Piperazine-2,5-Dione
CAS: 94659-47-9 | C16H19N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94659-47-9
- Molecular Formula
- C16H19N3O5S
- Molecular Mass
- 365.41 g/mol
Identifiers
CAS Registry Number
94659-47-9
SMILES
CC1(C)SC(C2N=C(O)C(c3ccc(O)cc3)N=C2O)NC1C(=O)O
InChI Key
IIZCCQJEPBWGJU-UHFFFAOYSA-N
InChI
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)
Names and Synonyms
- Amoxicillin Piperazine-2,5-Dione Systematic Name
- 4-Thiazolidinecarboxylic acid, 2-[5-(4-hydroxyphenyl)-3,6-dioxo-2-piperazinyl]-5,5-dimethyl- Synonym
- 2-[5-(4-Hydroxyphenyl)-3,6-dioxo-2-piperazinyl]-5,5-dimethyl-4-thiazolidinecarboxylic acid Synonym
- Amoxicillin piperazine-2,5-dione Synonym
- 2,5-Amoxipiperazinedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.41 g/mol | CAS Common Chemistry |
| 365.41100000000006 g/mol | RDKit | |
| 365.411 g/mol | RDKit | |
| 365.404 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NC(SC1(C)C)C2NC(=O)C(NC2=O)C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=IIZCCQJEPBWGJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amoxicillin piperazine-2,5-dione | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.74 Ų | RDKit |
| LogP | 1.6227999999999998 | RDKit |
| 1.6228 | RDKit | |
| Molar Refractivity | 94.78090000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 365.104541708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
180
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20
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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.
External Resources
Related
Related molecules
Other compounds with formula C16H19N3O5S.
