4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232565
• Molecular Formular: C17H15BrN2S
• Molecular Mass: 359.2834
• Monoisotopic Mass: 358.01393149
• SMILES: n1c(scc1c1ccc(cc1)Br)Nc1cc(cc(c1)C)C
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H15BrN2S/c1-11-7-12(2)9-15(8-11)19-17-20-16(10-21-17)13-3-5-14(18)6-4-13/h3-10H,1-2H3,(H,19,20)
• InChIKey: NZKSRIXEMOFQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD01036599
• PubChem SID: 164288475
• PubChem CID: 2470558

CALCULATED PROPERTIES

• Acid pKa: 13.494149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.584514
• LogD (pH = 7.4): 6.5848804
• Log P: 6.5848856
• Molar Refractivity: 91.6953 cm^3
• Polarizability: 35.963554 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.98

Product Information

• Purity: 95%