2-[4-(2-cyanoethyl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 123889
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c1(sc(nc1C)Oc1ccc(cc1)CCC#N)C(=O)O
• Canonical SMILES: N#CCCc1ccc(cc1)Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C14H12N2O3S/c1-9-12(13(17)18)20-14(16-9)19-11-6-4-10(5-7-11)3-2-8-15/h4-7H,2-3H2,1H3,(H,17,18)
• InChIKey: ZLYRPIBMSJVHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-cyanoethyl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[4-(2-cyanoethyl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-(2-cyanoethyl)phenoxy)-4-methylthiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218242
• PubChem CID: 49651909

CALCULATED PROPERTIES

• Acid pKa: 3.0638433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.474168
• LogD (pH = 7.4): -0.58827245
• Log P: 2.8782341
• Molar Refractivity: 73.5002 cm^3
• Polarizability: 27.991192 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true