2-chloro-1,3-thiazole-5-carbonitrile
CAS No.：
Cat. No.: SC24567
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Product Name :2-chloro-1,3-thiazole-5-carbonitrile
Cat. No.: :SC24567
Purity / Specification :—
CAS No. :51640-36-9
MDL No. :MFCD03012290
Molecular Formula :C4HClN2S
LogP :2.00
Molecular Weight :144.58
TPSA :64.9
Category :Agrochemicals
HSN Code :—
SMILES Code :N#Cc1cnc(Cl)s1
Melting Point :—
InChI Key : :BAFLVXULMMAKMM-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✓ 144.6 Da
LogP ≤ 5✓ 2.00
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i74/100
Good drug-like profile
Predicted LogP
i2.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 64.9Ų · 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.