Ceftibuten

C₁₅H₁₄N₄O₆S₂CAS 97519-39-6410.42 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Sulfide

Properties

Molecular formula: C₁₅H₁₄N₄O₆S₂
Molar mass: 410.42 g/mol
Exact mass: 410.0355 Da
logP: -0.05Crippen estimate
Polar surface area: 162.9 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 6
Stereocentres: R, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from 35 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P284, P304+P340, P317, P342+P316, P403, P501

Identifiers

CAS number

97519-39-6

SMILES

C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O

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

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C15H15N4O6S2 411.0428

[M + Na]+

[M + Na]+ Calcd for C15H14N4NaO6S2 433.0247

[M − H]−

[M − H]− Calcd for C15H13N4O6S2 409.0282

Elemental analysis

Anal. Calcd for C15H14N4O6S2: C, 43.90; H, 3.44; N, 13.65; S, 15.62.

Weigh it out

Type any one amount. The others follow from the molar mass.

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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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