4-(2-methyl-1,3-thiazol-4-yl)benzene-1,3-diol

• ChemBase ID: 123086
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(nc(sc1)C)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1csc(n1)C
• InChI: InChI=1S/C10H9NO2S/c1-6-11-9(5-14-6)8-3-2-7(12)4-10(8)13/h2-5,12-13H,1H3
• InChIKey: NJUDUIZRMKGUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzene-1,3-diol
• Synonyms: 4-(2-methylthiazol-4-yl)benzene-1,3-diol

Database IDs

• PubChem SID: 162217439
• PubChem CID: 25130510

CALCULATED PROPERTIES

• Acid pKa: 8.492404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1802216
• LogD (pH = 7.4): 2.1474292
• Log P: 2.1810484
• Molar Refractivity: 54.4331 cm^3
• Polarizability: 22.01613 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true