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

• ChemBase ID: 796006
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c(nc(c1C#N)C1CC1)Cl
• Canonical SMILES: N#Cc1sc(nc1C1CC1)Cl
• InChI: InChI=1S/C7H5ClN2S/c8-7-10-6(4-1-2-4)5(3-9)11-7/h4H,1-2H2
• InChIKey: BVKSPGLRPSMIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-cyclopropyl-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-chloro-4-cyclopropyl-1,3-thiazole-5-carbonitrile
• Synonyms: 2-chloro-4-cyclopropylthiazole-5-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.445755
• LogD (pH = 7.4): 2.445755
• Log P: 2.445755
• Molar Refractivity: 43.7887 cm^3
• Polarizability: 16.74656 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%