2-(4-hydroxyphenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 180200
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(ncc(s1)C=O)c1ccc(cc1)O
• Canonical SMILES: O=Cc1cnc(s1)c1ccc(cc1)O
• InChI: InChI=1S/C10H7NO2S/c12-6-9-5-11-10(14-9)7-1-3-8(13)4-2-7/h1-6,13H
• InChIKey: ZJAWGZJMLAFVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Hydroxyphenyl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 721920-84-9
• PubChem SID: 164236110
• PubChem CID: 56972241

CALCULATED PROPERTIES

• Acid pKa: 9.217896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1980772
• LogD (pH = 7.4): 2.1916728
• Log P: 2.1981852
• Molar Refractivity: 64.717 cm^3
• Polarizability: 20.901617 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true