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

• ChemBase ID: 232873
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: c1(c(sc(n1)C)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1cccs1)C
• InChI: InChI=1S/C10H9NO2S2/c1-6-11-10(7-3-2-4-14-7)8(15-6)5-9(12)13/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: SQRSWZAVFSYARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00807869
• PubChem SID: 164288783
• PubChem CID: 919413

CALCULATED PROPERTIES

• Acid pKa: 4.4390335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2339271
• LogD (pH = 7.4): -0.5267473
• Log P: 2.3355148
• Molar Refractivity: 58.4529 cm^3
• Polarizability: 23.706263 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%