Ceftibuten

C₁₅H₁₄N₄O₆S₂ — CID 5282242

About Ceftibuten

Ceftibuten (PubChem CID 5282242) has the molecular formula C₁₅H₁₄N₄O₆S₂ and a molecular weight of 410.43 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: Ceftibuten
• PubChem CID: 5282242
• Molecular Formula: C₁₅H₁₄N₄O₆S₂
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.04
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
• 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
• InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
• XLogP: -0.05
• TPSA: 162.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ceftibuten?

The IUPAC name of Ceftibuten (CID 5282242) is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for Ceftibuten?

The canonical SMILES for Ceftibuten is Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.

What is the InChIKey of Ceftibuten?

The InChIKey is UNJFKXSSGBWRBZ-BJCIPQKHSA-N. The full InChI is 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.

What are the key properties of Ceftibuten?

Ceftibuten has a molecular weight of 410.43 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ceftibuten is sourced from PubChem (CID 5282242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5282242 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 562 — approved-drug record (CC BY-SA 4.0)

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