2-(2-methyl-1,3-thiazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 183733
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: c1(c(c(c(cc1)O)O)O)C(=O)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)c1ccc(c(c1O)O)O
• InChI: InChI=1S/C12H11NO4S/c1-6-13-7(5-18-6)4-10(15)8-2-3-9(14)12(17)11(8)16/h2-3,5,14,16-17H,4H2,1H3
• InChIKey: UFTIWWLDXALQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239643
• PubChem CID: 3113846

CALCULATED PROPERTIES

• Acid pKa: 7.9623847
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2706137
• LogD (pH = 7.4): 2.1678474
• Log P: 2.272245
• Molar Refractivity: 66.4025 cm^3
• Polarizability: 25.111307 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds