1-(2-hydroxyphenyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

• ChemBase ID: 83570
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: n1c(sc(c1)/C=C/C(=O)c1ccccc1O)C
• Canonical SMILES: Cc1ncc(s1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C13H11NO2S/c1-9-14-8-10(17-9)6-7-13(16)11-4-2-3-5-12(11)15/h2-8,15H,1H3
• InChIKey: PBWGAYSBRBDYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00101641
• PubChem SID: 162070687
• PubChem CID: 5709247

CALCULATED PROPERTIES

• Acid pKa: 8.19258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.146139
• LogD (pH = 7.4): 3.086591
• Log P: 3.151057
• Molar Refractivity: 68.2911 cm^3
• Polarizability: 25.478714 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true