3-chloro-5-{4-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1,2-thiazole-4-carbonitrile

• ChemBase ID: 82903
• Molecular Formular: C16H10ClN3S2
• Molecular Mass: 343.8537
• Monoisotopic Mass: 343.00046702
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)CSc1ncccc1
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C16H10ClN3S2/c17-16-13(9-18)15(22-20-16)12-6-4-11(5-7-12)10-21-14-3-1-2-8-19-14/h1-8H,10H2
• InChIKey: LOFGYEOBNOLJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{4-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5-{4-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1,2-thiazole-4-carbonitrile
• Synonyms: 3-chloro-5-{4-[(pyridin-2-ylthio)methyl]phenyl}isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01763955
• PubChem SID: 162070022
• PubChem CID: 2779277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.889579
• LogD (pH = 7.4): 4.8927655
• Log P: 4.892806
• Molar Refractivity: 94.0843 cm^3
• Polarizability: 36.46151 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true