2-(2,3-dihydro-1H-inden-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 123830
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: c1(sc(nc1C)Oc1cc2c(cc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H13NO3S/c1-8-12(13(16)17)19-14(15-8)18-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,16,17)
• InChIKey: BGCJVVJJWATKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-((2,3-dihydro-1H-inden-5-yl)oxy)-4-methylthiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218183
• PubChem CID: 45494465

CALCULATED PROPERTIES

• Acid pKa: 3.06385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3415937
• LogD (pH = 7.4): 0.27914816
• Log P: 3.7456539
• Molar Refractivity: 71.4935 cm^3
• Polarizability: 27.244663 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true