2-[(3-chlorophenyl)amino]-3,4-dimethyl-1,3-thiazol-3-ium iodide

• ChemBase ID: 84122
• Molecular Formular: C11H12ClIN2S
• Molecular Mass: 366.64885
• Monoisotopic Mass: 365.94544507
• SMILES: [n+]1(c(scc1C)Nc1cc(ccc1)Cl)C.[I-]
• Canonical SMILES: Clc1cccc(c1)Nc1scc([n+]1C)C.[I-]
• InChI: InChI=1S/C11H11ClN2S.HI/c1-8-7-15-11(14(8)2)13-10-5-3-4-9(12)6-10;/h3-7H,1-2H3;1H
• InChIKey: YDUMECCYOKKSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)amino]-3,4-dimethyl-1,3-thiazol-3-ium iodide
• IUPAC Traditional name: 2-[(3-chlorophenyl)amino]-3,4-dimethyl-1,3-thiazol-3-ium iodide
• Synonyms: 2-(3-chloroanilino)-3,4-dimethyl-1,3-thiazol-3-ium iodide

Database IDs

• MDL Number: MFCD00831490
• PubChem SID: 162071238
• PubChem CID: 2781480

CALCULATED PROPERTIES

• Acid pKa: 8.70956
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0067133
• LogD (pH = 7.4): -1.0267184
• Log P: -1.0064518
• Molar Refractivity: 74.7073 cm^3
• Polarizability: 24.475883 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true