ethyl 2-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)acetate

• ChemBase ID: 254235
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: c1(=O)[nH]c(CC(=O)OCC)cs1
• Canonical SMILES: CCOC(=O)Cc1csc(=O)[nH]1
• InChI: InChI=1S/C7H9NO3S/c1-2-11-6(9)3-5-4-12-7(10)8-5/h4H,2-3H2,1H3,(H,8,10)
• InChIKey: VNTBUKWXDXMDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-oxo-3H-1,3-thiazol-4-yl)acetate
• Synonyms: ethyl (2-oxo-2,3-dihydro-1,3-thiazol-4-yl)acetate

Database IDs

• MDL Number: MFCD09802118
• PubChem SID: 164310145
• PubChem CID: 13132597

CALCULATED PROPERTIES

• Acid pKa: 10.075577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.428962
• LogD (pH = 7.4): 0.42816105
• Log P: 0.4289722
• Molar Refractivity: 46.3037 cm^3
• Polarizability: 17.806086 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%