2-[2-(3,5-dimethoxybenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115710
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: c1(NC(=O)c2cc(cc(c2)OC)OC)nc(CC(=O)O)cs1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C14H14N2O5S/c1-20-10-3-8(4-11(6-10)21-2)13(19)16-14-15-9(7-22-14)5-12(17)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,15,16,19)
• InChIKey: LNZPIYLPDMXKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethoxybenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(3,5-dimethoxybenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09044329
• PubChem SID: 162100422
• PubChem CID: 16772021

CALCULATED PROPERTIES

• Acid pKa: 3.3350577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.033354543
• LogD (pH = 7.4): -1.308624
• Log P: 2.1164296
• Molar Refractivity: 80.1352 cm^3
• Polarizability: 30.109707 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.541

Product Information

• Purity: 95+%