4-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-2-amine

• ChemBase ID: 232233
• Molecular Formular: C19H19BrN2O2S
• Molecular Mass: 419.33536
• Monoisotopic Mass: 418.03506086
• SMILES: n1c(scc1c1ccc(cc1)Br)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2scc(n2)c2ccc(cc2)Br)ccc1OC
• InChI: InChI=1S/C19H19BrN2O2S/c1-23-17-8-3-13(11-18(17)24-2)9-10-21-19-22-16(12-25-19)14-4-6-15(20)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
• InChIKey: KSKJRIUWFXTJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-2-amine
• Synonyms: [4-(4-Bromo-phenyl)-thiazol-2-yl]-[2-(3,4-dimethoxy-phenyl)-ethyl]-amine

Database IDs

• MDL Number: MFCD03148703
• PubChem SID: 164288143
• PubChem CID: 2337227

CALCULATED PROPERTIES

• Acid pKa: 15.798118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2874866
• LogD (pH = 7.4): 5.2886715
• Log P: 5.2886868
• Molar Refractivity: 105.6145 cm^3
• Polarizability: 41.114727 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.758

Product Information

• Purity: 95%