1-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]ethan-1-one

• ChemBase ID: 86864
• Molecular Formular: C10H6Cl2N2OS
• Molecular Mass: 273.13844
• Monoisotopic Mass: 271.95778918
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1C(=O)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1scc(n1)C(=O)C
• InChI: InChI=1S/C10H6Cl2N2OS/c1-5(15)7-4-16-10(13-7)6-2-8(11)14-9(12)3-6/h2-4H,1H3
• InChIKey: XBPSTGVEXSRONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]ethanone
• Synonyms: 1-[2-(2,6-dichloro-4-pyridyl)-1,3-thiazol-4-yl]-1-ethanone

Database IDs

• MDL Number: MFCD01313618
• PubChem SID: 162073980
• PubChem CID: 2800540

CALCULATED PROPERTIES

• Acid pKa: 14.472264
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.031074
• LogD (pH = 7.4): 3.0310779
• Log P: 3.0310779
• Molar Refractivity: 75.9741 cm^3
• Polarizability: 25.20039 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true