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Molecule
Ceftibuten
CAS: 97519-39-6 · C15H14N4O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97519-39-6
- Molecular Formula
- C15H14N4O6S2
- Molecular Mass
- 410.43 g/mol
Identifiers
CAS Registry Number
97519-39-6
SMILES
N=c1[nH]c(/C(=C/CC(=O)O)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChI Key
UNJFKXSSGBWRBZ-BJCIPQKHSA-N
InChI
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1
Names and Synonyms
- Ceftibuten Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl]amino]-8-oxo-, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl]amino]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- S 7432 Synonym
- Antibiotic 7432S Synonym
- 7432S Synonym
- Ceftibuten Synonym
- Sch 39720 Synonym
- cis-Ceftibuten Synonym
- Cephalosporin 7432-S Synonym
- Ceftibuten (SCH 39720) Synonym
- Cedax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.43 g/mol | CAS Common Chemistry |
| 410.4330000000001 g/mol | RDKit | |
| 410.433 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CCSC2N1C(=O)C2NC(=O)C(=CCC(=O)O)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N | CAS Common Chemistry |
| Name | Ceftibuten | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.14 Ų | RDKit |
| 176.57 Ų | chempirical lib | |
| LogP | 0.6224700000000004 | RDKit |
| 0.6225 | RDKit | |
| Molar Refractivity | 97.41680000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| Exact Mass | 410.035476168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 410.43 g/mol. Edit any field — others recompute live.
