1-(5-hexyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 186000
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: c1(C(=O)Cc2nc(sc2)C)c(cc(c(c1)CCCCCC)O)O
• Canonical SMILES: CCCCCCc1cc(c(cc1O)O)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H23NO3S/c1-3-4-5-6-7-13-8-15(18(22)10-16(13)20)17(21)9-14-11-23-12(2)19-14/h8,10-11,20,22H,3-7,9H2,1-2H3
• InChIKey: WXOSGIWLDYRECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

Database IDs

• PubChem SID: 164241910
• PubChem CID: 1747900

CALCULATED PROPERTIES

• Acid pKa: 8.102615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.3108606
• LogD (pH = 7.4): 5.233988
• Log P: 5.312075
• Molar Refractivity: 92.4678 cm^3
• Polarizability: 35.38131 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds