Kefadol

C₁₉H₁₈N₆O₆S₂ — CID 5284527

About Kefadol

Kefadol (PubChem CID 5284527) has the molecular formula C₁₉H₁₈N₆O₆S₂ and a molecular weight of 490.52 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: Kefadol
• PubChem CID: 5284527
• Molecular Formula: C₁₉H₁₈N₆O₆S₂
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.07
• IUPAC Name: (6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1
• InChIKey: RRJHESVQVSRQEX-SUYBPPKGSA-N
• XLogP: -0.04
• TPSA: 156.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Kefadol?

The IUPAC name of Kefadol (CID 5284527) is (6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for Kefadol?

The canonical SMILES for Kefadol is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.

What is the InChIKey of Kefadol?

The InChIKey is RRJHESVQVSRQEX-SUYBPPKGSA-N. The full InChI is InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1.

What are the key properties of Kefadol?

Kefadol has a molecular weight of 490.52 g/mol, XLogP of -0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Kefadol is sourced from PubChem (CID 5284527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5284527 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 528 — approved-drug record (CC BY-SA 4.0)

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