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

• ChemBase ID: 123127
• Molecular Formular: C12H9NO5S
• Molecular Mass: 279.26856
• Monoisotopic Mass: 279.02014339
• SMILES: c1(sc(nc1C)Oc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO5S/c1-6-10(11(14)15)19-12(13-6)18-7-2-3-8-9(4-7)17-5-16-8/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: XWMCYILKSZFGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(benzo[d][1,3]dioxol-5-yloxy)-4-methylthiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162217480
• PubChem CID: 38999848

CALCULATED PROPERTIES

• Acid pKa: 3.063804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04290069
• LogD (pH = 7.4): -1.1053101
• Log P: 2.3612018
• Molar Refractivity: 64.3792 cm^3
• Polarizability: 25.201752 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true