3-chloro-5-(4-methylphenyl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 82896
• Molecular Formular: C11H7ClN2S
• Molecular Mass: 234.70468
• Monoisotopic Mass: 234.00184691
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)C
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)C
• InChI: InChI=1S/C11H7ClN2S/c1-7-2-4-8(5-3-7)10-9(6-13)11(12)14-15-10/h2-5H,1H3
• InChIKey: BUKXYCDRPWTESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(4-methylphenyl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5-(4-methylphenyl)-1,2-thiazole-4-carbonitrile
• Synonyms: 3-chloro-5-(4-methylphenyl)isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00204057
• PubChem SID: 162070015
• PubChem CID: 2779266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7805297
• LogD (pH = 7.4): 3.7805302
• Log P: 3.7805302
• Molar Refractivity: 63.5482 cm^3
• Polarizability: 24.629225 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true