4-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 239048
• Molecular Formular: C16H17Cl2N3S
• Molecular Mass: 354.29728
• Monoisotopic Mass: 353.05202392
• SMILES: c1(c(n(c(c1)C)Cc1c(Cl)cccc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)Cc1ccccc1Cl)C.Cl
• InChI: InChI=1S/C16H16ClN3S.ClH/c1-10-7-13(15-9-21-16(18)19-15)11(2)20(10)8-12-5-3-4-6-14(12)17;/h3-7,9H,8H2,1-2H3,(H2,18,19);1H
• InChIKey: MOXUABPBHDNARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-{1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-[1-(2-chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD07289515
• PubChem SID: 164294958
• PubChem CID: 16246375

CALCULATED PROPERTIES

• Acid pKa: 16.66971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5379677
• LogD (pH = 7.4): 4.551464
• Log P: 4.551639
• Molar Refractivity: 89.5766 cm^3
• Polarizability: 34.63357 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.626

Product Information

• Purity: 95%
• Salt Data: HCl