3-chloro-5-phenyl-1,2-thiazole-4-carbonitrile

• ChemBase ID: 72121
• Molecular Formular: C10H5ClN2S
• Molecular Mass: 220.6781
• Monoisotopic Mass: 219.98619685
• SMILES: c1(c(snc1Cl)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccccc1
• InChI: InChI=1S/C10H5ClN2S/c11-10-8(6-12)9(14-13-10)7-4-2-1-3-5-7/h1-5H
• InChIKey: YLULGDCWLXHHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenyl-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5-phenyl-1,2-thiazole-4-carbonitrile
• Synonyms: 3-Chloro-5-phenylisothiazole-4-carbonitrile

Database IDs

• PubChem SID: 162103988
• PubChem CID: 694504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2671082
• LogD (pH = 7.4): 3.2671087
• Log P: 3.2671087
• Molar Refractivity: 58.507 cm^3
• Polarizability: 22.866869 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT