N-(4-ethoxyphenyl)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 97343
• Molecular Formular: C18H17FN2OS
• Molecular Mass: 328.4037832
• Monoisotopic Mass: 328.10456239
• SMILES: s1cc(c2ccc(c(c2)C)F)nc1Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1scc(n1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H17FN2OS/c1-3-22-15-7-5-14(6-8-15)20-18-21-17(11-23-18)13-4-9-16(19)12(2)10-13/h4-11H,3H2,1-2H3,(H,20,21)
• InChIKey: VHENMACGAMSIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(4-ethoxyphenyl)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 2-[(4-Ethoxyphenyl)amino]-4-(4-fluoro-3-methylphenyl)-1,3-thiazole 98%

Database IDs

• MDL Number: MFCD00129327
• PubChem SID: 162083953
• PubChem CID: 2737149

CALCULATED PROPERTIES

• Acid pKa: 13.799276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.644174
• LogD (pH = 7.4): 5.644545
• Log P: 5.64455
• Molar Refractivity: 90.4595 cm^3
• Polarizability: 35.54279 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant