2-bromo-1-(1,3-thiazol-4-yl)ethanone
CAS No.：
Cat. No.: SC19073
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Product Name :2-bromo-1-(1,3-thiazol-4-yl)ethanone
Cat. No.: :SC19073
Purity / Specification :—
CAS No. :38923-13-6
MDL No. :MFCD13173091
Molecular Formula :C5H4BrNOS
LogP :1.80
Molecular Weight :206.06
TPSA :58.2
Category :API Impurities
HSN Code :—
SMILES Code :O=C(CBr)c1cscn1
Melting Point :—
InChI Key : :YYTOHMVXPXMLLJ-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 206.1 Da
LogP ≤ 5✓ 1.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i81/100
Good drug-like profile
Predicted LogP
i1.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 58.2Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.