4-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 233099
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OC)C)c1nc(sc1)N.Cl
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C16H17N3OS.ClH/c1-10-8-14(15-9-21-16(17)18-15)11(2)19(10)12-4-6-13(20-3)7-5-12;/h4-9H,1-3H3,(H2,17,18);1H
• InChIKey: QCMVVLNTHVUEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447198
• PubChem SID: 164289009
• PubChem CID: 42914876

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.884324
• LogD (pH = 7.4): 2.8980224
• Log P: 2.8982
• Molar Refractivity: 96.7193 cm^3
• Polarizability: 34.21845 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 4.097

Product Information

• Purity: 95%
• Salt Data: HCl