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Molecule
Cefotaxime
CAS: 63527-52-6 · C16H17N5O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63527-52-6
- Molecular Formula
- C16H17N5O7S2
- Molecular Mass
- 455.47 g/mol
Identifiers
CAS Registry Number
63527-52-6
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1
InChI Key
GPRBEKHLDVQUJE-QSWIMTSFSA-N
InChI
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
Names and Synonyms
- Cefotaxime Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-3-[(Acetyloxy)methyl]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefotaxime Synonym
- Claforan Synonym
- Cephotaxime Synonym
- Cefotaxime acid Synonym
- Cefabol Synonym
- Zeefotax Synonym
- Ceftax Synonym
- Omnatax Synonym
- Taxim Synonym
- C-Tax Synonym
- Betaksim Synonym
- Hexime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.47 g/mol | CAS Common Chemistry |
| 455.4740000000001 g/mol | RDKit | |
| 455.474 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N | CAS Common Chemistry |
| Name | Cefotaxime | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 177.73 Ų | RDKit |
| 187.16 Ų | chempirical lib | |
| LogP | 0.04817000000000127 | RDKit |
| 0.0482 | RDKit | |
| Molar Refractivity | 106.30900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 455.05693988400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 455.47 g/mol. Edit any field — others recompute live.
