ethyl 2-methyl-4-oxo-4,5-dihydro-1,3-thiazole-5-carboxylate

• ChemBase ID: 232532
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: N1=C(SC(C1=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1SC(=NC1=O)C
• InChI: InChI=1S/C7H9NO3S/c1-3-11-7(10)5-6(9)8-4(2)12-5/h5H,3H2,1-2H3
• InChIKey: VLGRJARYVGZODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-oxo-4,5-dihydro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-oxo-5H-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-methyl-4-oxo-4,5-dihydro-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 89776-82-9
• MDL Number: MFCD04624836
• PubChem SID: 164288442
• PubChem CID: 3845615

CALCULATED PROPERTIES

• Acid pKa: 2.128851
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8257432
• LogD (pH = 7.4): -3.0227585
• Log P: 0.11335952
• Molar Refractivity: 44.2178 cm^3
• Polarizability: 17.63944 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.61

Product Information

• Purity: 95%