N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232243
• Molecular Formular: C16H13BrN2S
• Molecular Mass: 345.25682
• Monoisotopic Mass: 343.99828143
• SMILES: n1c(scc1c1ccc(cc1)Br)NCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)NCc1ccccc1
• InChI: InChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
• InChIKey: DCTOAHONJGFJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine
• Synonyms: Benzyl-[4-(4-bromo-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD01232233
• PubChem SID: 164288153
• PubChem CID: 2447365

CALCULATED PROPERTIES

• Acid pKa: 14.742771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3142347
• LogD (pH = 7.4): 5.315354
• Log P: 5.315368
• Molar Refractivity: 87.9331 cm^3
• Polarizability: 34.27499 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.451

Product Information

• Purity: 95%