2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 124053
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: c1(sc(nc1C)Oc1c2OC(Cc2ccc1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C15H15NO4S/c1-8-12(13(17)18)21-14(16-8)19-10-6-4-5-9-7-15(2,3)20-11(9)10/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: AXJYOLRJRIOBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-4-methylthiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218406
• PubChem CID: 49651956

CALCULATED PROPERTIES

• Acid pKa: 3.0629456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91244465
• LogD (pH = 7.4): -0.14929022
• Log P: 3.3173373
• Molar Refractivity: 77.4421 cm^3
• Polarizability: 29.867376 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true