Azidocillin

C₁₆H₁₇N₅O₄S — CID 15574941

About Azidocillin

Azidocillin (PubChem CID 15574941) has the molecular formula C₁₆H₁₇N₅O₄S and a molecular weight of 375.41 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: Azidocillin
• PubChem CID: 15574941
• Molecular Formula: C₁₆H₁₇N₅O₄S
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.10
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1
• InChIKey: ODFHGIPNGIAMDK-NJBDSQKTSA-N
• XLogP: 1.67
• TPSA: 135.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Azidocillin?

The IUPAC name of Azidocillin (CID 15574941) is (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for Azidocillin?

The canonical SMILES for Azidocillin is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of Azidocillin?

The InChIKey is ODFHGIPNGIAMDK-NJBDSQKTSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1.

What are the key properties of Azidocillin?

Azidocillin has a molecular weight of 375.41 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Azidocillin is sourced from PubChem (CID 15574941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15574941 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 273 — approved-drug record (CC BY-SA 4.0)

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