2-(dihydroxy-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 110441
• Molecular Formular: C5H5NO4S
• Molecular Mass: 175.1625
• Monoisotopic Mass: 174.99392865
• SMILES: OC(=O)Cc1c(O)nc(O)s1
• Canonical SMILES: OC(=O)Cc1sc(nc1O)O
• InChI: InChI=1S/C5H5NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h9H,1H2,(H,6,10)(H,7,8)
• InChIKey: KQRREVXFEROLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxy-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (dihydroxy-1,3-thiazol-5-yl)acetic acid
• Synonyms: 2,4-DIHYDROXYTHIAZOLE-5-ACETIC ACID

Database IDs

• CAS Number: 6628-19-9
• PubChem SID: 162095973
• PubChem CID: 246913

CALCULATED PROPERTIES

• Acid pKa: 3.1675198
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2342546
• LogD (pH = 7.4): -2.4014945
• Log P: 1.0738032
• Molar Refractivity: 36.1067 cm^3
• Polarizability: 13.8601265 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215037

MP Biomedicals Rare Chemical collection