Dicloxacillin

C₁₉H₁₇Cl₂N₃O₅S — CID 18381

About Dicloxacillin

Dicloxacillin (PubChem CID 18381) has the molecular formula C₁₉H₁₇Cl₂N₃O₅S and a molecular weight of 470.33 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: Dicloxacillin
• PubChem CID: 18381
• Molecular Formula: C₁₉H₁₇Cl₂N₃O₅S
• Molecular Weight: 470.33 g/mol
• Exact Mass: 469.03
• IUPAC Name: (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
• InChI: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
• InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
• XLogP: 3.20
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.33
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Dicloxacillin?

The IUPAC name of Dicloxacillin (CID 18381) is (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for Dicloxacillin?

The canonical SMILES for Dicloxacillin is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.

What is the InChIKey of Dicloxacillin?

The InChIKey is YFAGHNZHGGCZAX-JKIFEVAISA-N. The full InChI is InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1.

What are the key properties of Dicloxacillin?

Dicloxacillin has a molecular weight of 470.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dicloxacillin is sourced from PubChem (CID 18381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18381 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 866 — approved-drug record (CC BY-SA 4.0)

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