2-(2-chlorophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[3,2-a][1$l^{5}]pyridin-4-ylium chloride

• ChemBase ID: 84048
• Molecular Formular: C13H9Cl2NS
• Molecular Mass: 282.18826
• Monoisotopic Mass: 280.98327565
• SMILES: [n+]12ccccc1sc(c2)c1c(cccc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccccc1c1sc2[n+](c1)cccc2.[Cl-]
• InChI: InChI=1S/C13H9ClNS.ClH/c14-11-6-2-1-5-10(11)12-9-15-8-4-3-7-13(15)16-12;/h1-9H;1H/q+1;/p-1
• InChIKey: ZZGSXZYGEHSHIE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[3,2-a][1$l^{5}]pyridin-4-ylium chloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[3,2-a][1$l^{5}]pyridin-4-ylium chloride
• Synonyms: 2-(2-chlorophenyl)[1,3]thiazolo[3,2-a]pyridin-4-ium chloride

Database IDs

• MDL Number: MFCD00213360
• PubChem SID: 162071164
• PubChem CID: 2781368

CALCULATED PROPERTIES

• Log P: 1.5797439
• Molar Refractivity: 68.2391 cm^3
• Polarizability: 27.31328 Å^3
• Polar Surface Area: 4.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.274431
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5797439
• LogD (pH = 7.4): 1.5797439