Ceftiofur

C₁₉H₁₇N₅O₇S₃ — CID 6328657

About Ceftiofur

Ceftiofur (PubChem CID 6328657) has the molecular formula C₁₉H₁₇N₅O₇S₃ and a molecular weight of 523.57 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: Ceftiofur
• PubChem CID: 6328657
• Molecular Formula: C₁₉H₁₇N₅O₇S₃
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1
• InChIKey: ZBHXIWJRIFEVQY-IHMPYVIRSA-N
• XLogP: 0.98
• TPSA: 177.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ceftiofur?

The IUPAC name of Ceftiofur (CID 6328657) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for Ceftiofur?

The canonical SMILES for Ceftiofur is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of Ceftiofur?

The InChIKey is ZBHXIWJRIFEVQY-IHMPYVIRSA-N. The full InChI is InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1.

What are the key properties of Ceftiofur?

Ceftiofur has a molecular weight of 523.57 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Ceftiofur is sourced from PubChem (CID 6328657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6328657 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5663 — approved-drug record (CC BY-SA 4.0)

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