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Cefazolin Sodium
CAS: 27164-46-1 | C14H14N8NaO4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27164-46-1
Molecular Formula:
C14H14N8NaO4S3
Molecular Mass:
477.51 g/mol
Names and Synonyms:
Cefazolin Sodium
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, sodium salt (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-, monosodium salt
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-, monosodium salt, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-, monosodium salt, (6R,7R)-
Sodium cefazolin
Cefazolin sodium
Cefazoliin
3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid sodium salt
3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-[2-(1H-tetrazol-1-yl)-acetamido]-3-cephem-4-carboxylic acid sodium salt
SKF 41558
Cefazolin sodium salt
Cefazoline sodium
Kefzol
Sodium cephazolin
Monosodium cafazolin
Ancef
Cefamedin
Cephazolin sodium
Cefacidal
Cefazorin DC
Biazolina
Zolicef
Firmacef
Bor-Cefazol
Totacef
Atirin
Gramaxin
Cefazil
Sodium CEZ
Cefazina
Lampocef
Acef
Liviclina
Cephazolin sodium salt
NSC 291561
Reflin
Azolin
Iespor
Identifiers:
SMILES:
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1.[Na]
InChI:
InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/t9-,12-;/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 | 477.51 g/mol | CAS Common Chemistry |
| 477.5090000000002 g/mol | RDKit | |
| 477.0197832080001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NN=C(S2)C)CSC3N1C(=O)C3NC(=O)CN4N=NN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/t9-,12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BXZNAOVMWGRSJT-WYUVZMMLSA-N | CAS Common Chemistry |
| Name | Cefazolin sodium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.57999999999998 Ų | RDKit |
| LogP | -0.17657999999999996 | RDKit |
| Molar Refractivity | 110.54660000000003 | RDKit |
