Ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate

CAS No.：

Cat. No.: SC25868

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Product Name :Ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate

Cat. No.: :SC25868

Purity / Specification :—

CAS No. :1030613-07-0

MDL No. :—

Molecular Formula :C₅H₅BrN₂O₂S

LogP :1.90

Molecular Weight :237.07

TPSA :80.3

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)C1=NN=C(S1)Br

Melting Point :—

InChI Key : :KDZLTNORBKZJKE-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✓ 237.1 Da

LogP ≤ 5✓ 1.90

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

87/100

Excellent drug-like profile

Predicted LogP

1.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 80.3Å² · 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.