4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 123678
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c1(sc(nc1C)Oc1c2nc(ccc2ccc1)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C15H12N2O3S/c1-8-6-7-10-4-3-5-11(12(10)16-8)20-15-17-9(2)13(21-15)14(18)19/h3-7H,1-2H3,(H,18,19)
• InChIKey: DTPCTTIKPGXUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-((2-methylquinolin-8-yl)oxy)thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218031
• PubChem CID: 45492185

CALCULATED PROPERTIES

• Acid pKa: 2.8451571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6254549
• LogD (pH = 7.4): -0.4388217
• Log P: 2.3303978
• Molar Refractivity: 77.1251 cm^3
• Polarizability: 30.944101 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true