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

• ChemBase ID: 84047
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: [n+]12ccccc1scc2c1ccc(cc1)Cl.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Clc1ccc(cc1)c1csc2[n+]1cccc2
• InChI: InChI=1S/C13H9ClNS.ClHO4/c14-11-6-4-10(5-7-11)12-9-16-13-3-1-2-8-15(12)13;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: VWUWVILMCQOGDL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275031
• PubChem SID: 162071163
• PubChem CID: 2781367

CALCULATED PROPERTIES

• Acid pKa: 18.765833
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5030389
• LogD (pH = 7.4): 1.5030389
• Log P: 1.5030389
• Molar Refractivity: 68.3325 cm^3
• Polarizability: 27.30172 Å^3
• Polar Surface Area: 4.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true