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

• ChemBase ID: 258422
• Molecular Formular: C8H9N3O3S
• Molecular Mass: 227.24036
• Monoisotopic Mass: 227.03646216
• SMILES: c1(N2C(=O)NCC2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)N1CCNC1=O
• InChI: InChI=1S/C8H9N3O3S/c12-6(13)3-5-4-15-8(10-5)11-2-1-9-7(11)14/h4H,1-3H2,(H,9,14)(H,12,13)
• InChIKey: MIYBAXVWACBFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106674
• PubChem SID: 164314332
• PubChem CID: 39870574

CALCULATED PROPERTIES

• Acid pKa: 3.7235081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6158835
• LogD (pH = 7.4): -3.1356046
• Log P: 0.16026925
• Molar Refractivity: 51.2586 cm^3
• Polarizability: 19.68255 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.147

Product Information

• Purity: 95%