2-[2-(2H-1,3-benzodioxole-5-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115711
• Molecular Formular: C13H10N2O5S
• Molecular Mass: 306.2939
• Monoisotopic Mass: 306.03104243
• SMILES: c1(NC(=O)c2cc3c(OCO3)cc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H10N2O5S/c16-11(17)4-8-5-21-13(14-8)15-12(18)7-1-2-9-10(3-7)20-6-19-9/h1-3,5H,4,6H2,(H,16,17)(H,14,15,18)
• InChIKey: QFJPRPFDPLCSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2H-1,3-benzodioxole-5-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2H-1,3-benzodioxole-5-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09049696
• PubChem SID: 162101377
• PubChem CID: 16777245

CALCULATED PROPERTIES

• Acid pKa: 3.3528502
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.077786654
• LogD (pH = 7.4): -1.3628243
• Log P: 2.0550056
• Molar Refractivity: 72.9757 cm^3
• Polarizability: 27.586521 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.223

Product Information

• Purity: 94+%