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

• ChemBase ID: 121084
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1(c(onc1C)c1cscc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)noc1c1cscc1
• InChI: InChI=1S/C10H9NO3S/c1-6-8(4-9(12)13)10(14-11-6)7-2-3-15-5-7/h2-3,5H,4H2,1H3,(H,12,13)
• InChIKey: SXFHWTAYSAJTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215437
• PubChem CID: 60176642

CALCULATED PROPERTIES

• Acid pKa: 4.1122217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.051763568
• LogD (pH = 7.4): -1.6371055
• Log P: 1.4545782
• Molar Refractivity: 55.5186 cm^3
• Polarizability: 21.924664 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true