chempirical

Ceftibuten

C15H14N4O6S2CAS 97519-39-6410.42 g/mol

Open in Covalent MOL file
HNNHOOHONHONOHOSS
AlkeneAmideCarboxylic acidLactamSulfide

Properties

Molecular formula
C15H14N4O6S2
Molar mass
410.42 g/mol
Exact mass
410.0355 Da
logP
0.62Crippen estimate
Polar surface area
167.1 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
6
Stereocentres
R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS 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
InChIKey
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

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Names and synonyms

12 names
  • 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)-
  • 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)]]-
  • 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)-
  • (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
  • S 7432
  • Antibiotic 7432S
  • 7432S
  • Sch 39720
  • cis-Ceftibuten
  • Cephalosporin 7432-S
  • Ceftibuten (SCH 39720)
  • Cedax

Work with Ceftibuten

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(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 hydrate (1:2)118081-34-8Hydrate

Similar compounds

Ceftizoxime68401-81-069 % similar Cefixime79350-37-152 % similar Cefdinir91832-40-551 % similar Cefetamet65052-63-348 % similar Cefpodoxime80210-62-447 % similar Cefotaxime63527-52-645 % similar Cefodizime69739-16-844 % similar Cefuzonam82219-78-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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