1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1-methylpyrrolidin-1-ium iodide

• ChemBase ID: 80946
• Molecular Formular: C15H18ClIN2S
• Molecular Mass: 420.73929
• Monoisotopic Mass: 419.99239527
• SMILES: n1c(c2ccc(cc2)Cl)scc1C[N+]1(C)CCCC1.[I-]
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)C[N+]1(C)CCCC1.[I-]
• InChI: InChI=1S/C15H18ClN2S.HI/c1-18(8-2-3-9-18)10-14-11-19-15(17-14)12-4-6-13(16)7-5-12;/h4-7,11H,2-3,8-10H2,1H3;1H/q+1;/p-1
• InChIKey: GCIZRBKHQSNGDN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1-methylpyrrolidin-1-ium iodide
• IUPAC Traditional name: 1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1-methylpyrrolidin-1-ium iodide
• Synonyms: 1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1-methyltetrahydro-1H-pyrrolium iodide

Database IDs

• MDL Number: MFCD00204851
• PubChem SID: 162068065
• PubChem CID: 2776778

CALCULATED PROPERTIES

• Acid pKa: 15.913539
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4728294
• LogD (pH = 7.4): -0.47281712
• Log P: -0.47281697
• Molar Refractivity: 102.6479 cm^3
• Polarizability: 32.01918 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true