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Molecule
Cefixime
CAS: 79350-37-1 · C16H15N5O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79350-37-1
- Molecular Formula
- C16H15N5O7S2
- Molecular Mass
- 453.46 g/mol
Identifiers
CAS Registry Number
79350-37-1
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=NOCC(=O)O)c3csc(=N)[nH]3)[C@H]2SC1
InChI Key
OKBVVJOGVLARMR-QSWIMTSFSA-N
InChI
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1
Names and Synonyms
- Cefixime Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- FK 027 Synonym
- FR 17027 Synonym
- Cefixime Synonym
- CL 284635 Synonym
- Oroken Synonym
- Cephoral Synonym
- Suprax Synonym
- Unixime Synonym
- Cefixoral Synonym
- Cefspan Synonym
- Cefixim Synonym
- (-)-Cefixim Synonym
- Loprax Synonym
- Cefiximine Synonym
- Suprax (antibiotic) Synonym
- Fixitil Synonym
- Ximacef Synonym
- Cefexy Synonym
- Hifen Synonym
- Taxim-O Synonym
- Ceftas Synonym
- Cefoceb Synonym
- Zifi Synonym
- Fixx Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.46 g/mol | CAS Common Chemistry |
| 453.4580000000001 g/mol | RDKit | |
| 453.458 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C=C)CSC2N1C(=O)C2NC(=O)C(=NOCC(=O)O)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKBVVJOGVLARMR-QSWIMTSFSA-N | CAS Common Chemistry |
| Name | Cefixime | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 188.73 Ų | RDKit |
| 198.16 Ų | chempirical lib | |
| LogP | 0.12587000000000115 | RDKit |
| 0.1259 | RDKit | |
| Molar Refractivity | 106.45180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 453.04128982000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 453.46 g/mol. Edit any field — others recompute live.
