2-[3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid

• ChemBase ID: 121205
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1(c(c(no1)C)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1c(C)noc1c1cccs1
• InChI: InChI=1S/C10H9NO3S/c1-6-7(5-9(12)13)10(14-11-6)8-3-2-4-15-8/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: VPAAYOYEHXPDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid
• IUPAC Traditional name: [3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid
• Synonyms: 2-(3-methyl-5-(thiophen-2-yl)isoxazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162215558
• PubChem CID: 60178789

CALCULATED PROPERTIES

• Acid pKa: 4.169096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10301921
• LogD (pH = 7.4): -1.6031535
• Log P: 1.4512842
• Molar Refractivity: 55.3027 cm^3
• Polarizability: 21.930758 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true