methyl N-(5-fluoro-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 98812
• Molecular Formular: C5H5FN2O2S
• Molecular Mass: 176.1688032
• Monoisotopic Mass: 176.00557663
• SMILES: s1c(cnc1NC(=O)OC)F
• Canonical SMILES: COC(=O)Nc1ncc(s1)F
• InChI: InChI=1S/C5H5FN2O2S/c1-10-5(9)8-4-7-2-3(6)11-4/h2H,1H3,(H,7,8,9)
• InChIKey: AICFYFSHXMPNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(5-fluoro-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: methyl N-(5-fluoro-1,3-thiazol-2-yl)carbamate
• Synonyms: Methyl (5-fluoro-1,3-thiazol-2-yl)carbamate

Database IDs

• PubChem SID: 162105236
• PubChem CID: 45933712

CALCULATED PROPERTIES

• Acid pKa: 12.121523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.481987
• LogD (pH = 7.4): 1.4819802
• Log P: 1.481988
• Molar Refractivity: 36.6026 cm^3
• Polarizability: 13.720384 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant