2-(3-methoxyphenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 306789
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(ncc(s1)C=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)C=O
• InChI: InChI=1S/C11H9NO2S/c1-14-9-4-2-3-8(5-9)11-12-6-10(7-13)15-11/h2-7H,1H3
• InChIKey: YVAFASMGYFSGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915923-79-4
• MDL Number: MFCD08060580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.344059
• LogD (pH = 7.4): 2.344079
• Log P: 2.3440793
• Molar Refractivity: 69.1993 cm^3
• Polarizability: 22.813236 Å^3
• Polar Surface Area: 39.19 Å^2