Ethyl 2-acetyl-1,3-thiazole-4-carboxylate

CAS No.：

Cat. No.: SC25877

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Product Name :Ethyl 2-acetyl-1,3-thiazole-4-carboxylate

Cat. No.: :SC25877

Purity / Specification :—

CAS No. :160060-21-9

MDL No. :MFCD18833743

Molecular Formula :C₈H₉NO₃S

LogP :1.50

Molecular Weight :199.22

TPSA :84.5

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)c1csc(C(C)=O)n1

Melting Point :—

InChI Key : :WBRRJINEWZWGLJ-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 199.2 Da

LogP ≤ 5✓ 1.50

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

77/100

Good drug-like profile

Predicted LogP

1.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 84.5Å² · 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.