Methicillin

Athanor · official

C₁₇H₂₀N₂O₆S · 380.4 g/mol

IUPAC name: 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Also called MRSA, meticillin

Drugs

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms: MRSA, meticillin, Methcillin
+ 2 more
CHEMBL1626346, SCHEMBL30686387
Molecular formula: C₁₇H₂₀N₂O₆S
Empirical formula: C₁₇H₂₀N₂O₆S
Molecular weight: 380.4 g/mol
Exact mass: 380.10421
CAS number: 61-32-5
PubChem CID: 4103
Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C
Isomeric SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C
InChI: InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
InChIKey: RJQXTJLFIWVMTO-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 26
Rings: 3
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.47
H-bond donors: 2
H-bond acceptors: 6 computed here · PubChem 7
Rotatable bonds: 5
TPSA (Å²): 105.2 computed here · PubChem 130
Formal charge: 0
XLogP3: 1.2 PubChem
Complexity: 600 PubChem
Stereocenters: 0 defined, 3 undefinedCIP: C14: undefined · C18: undefined · C26: undefined
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C53.67%
H5.30%
N7.36%
O25.23%
S8.43%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.95 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.64 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.38 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 380.42
log P ≤ 5 (Crippen): 0.95
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 6

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: A2B Chem, AA BLOCKS, Hairui Chemical.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.