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Molecule
5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 3-[(Acetyloxy)Methyl]-8-Oxo-7-[[2-(4-Pyridinylthio)Acetyl]Amino]-, (6R,7R)-, Compd. With N,N′-Bis(Phenylmethyl)-1,2-Ethanediamine (2:1)
CAS: 97468-37-6 · C33H37N5O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97468-37-6
- Molecular Formula
- C33H37N5O6S2
- Molecular Mass
- 663.82 g/mol
Identifiers
CAS Registry Number
97468-37-6
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSc3ccncc3)[C@H]2SC1.c1ccc(CNCCNCc2ccccc2)cc1
InChI Key
JZLUDZCHWAMNDD-OALZAMAHSA-N
InChI
InChI=1S/C17H17N3O6S2.C16H20N2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t13-,16-;/m1./s1
Names and Synonyms
- 5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 3-[(Acetyloxy)Methyl]-8-Oxo-7-[[2-(4-Pyridinylthio)Acetyl]Amino]-, (6R,7R)-, Compd. With N,N′-Bis(Phenylmethyl)-1,2-Ethanediamine (2:1) Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-, (6R,7R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, (6R-trans)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, (6R,7R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1) Synonym
- 1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate] Synonym
- Cephapirin benzathine Synonym
- Metricure Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 663.82 g/mol | CAS Common Chemistry |
| 663.822 g/mol | RDKit | |
| 665.701 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CSC=3C=CN=CC3.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3O6S2.C16H20N2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t13-,16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JZLUDZCHWAMNDD-OALZAMAHSA-N | CAS Common Chemistry |
| Name | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-, (6R,7R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 153.45 Ų | RDKit |
| LogP | 3.881700000000002 | RDKit |
| 3.8817 | RDKit | |
| Molar Refractivity | 179.49699999999956 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.303 | RDKit |
| Exact Mass | 663.2185259040001 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 = 663.82 g/mol. Edit any field — others recompute live.
