1-(2,4-dihydroxy-6-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 210896
• Molecular Formular: C18H15NO3S
• Molecular Mass: 325.3816
• Monoisotopic Mass: 325.07726435
• SMILES: n1c(scc1CC(=O)c1c(cc(cc1C)O)O)c1ccccc1
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H15NO3S/c1-11-7-14(20)9-16(22)17(11)15(21)8-13-10-23-18(19-13)12-5-3-2-4-6-12/h2-7,9-10,20,22H,8H2,1H3
• InChIKey: POJUUAPLONYHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-6-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-6-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone

Database IDs

• PubChem SID: 164266806
• PubChem CID: 854584

CALCULATED PROPERTIES

• Acid pKa: 7.9870048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.989519
• LogD (pH = 7.4): 4.891659
• Log P: 4.990937
• Molar Refractivity: 100.1237 cm^3
• Polarizability: 34.679245 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds