4-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide

• ChemBase ID: 311958
• Molecular Formular: C12H10FN3O2S
• Molecular Mass: 279.2901032
• Monoisotopic Mass: 279.0477758
• SMILES: n1c(NC(=O)c2ccc(cc2)F)snc1CC(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)F)Nc1snc(n1)CC(=O)C
• InChI: InChI=1S/C12H10FN3O2S/c1-7(17)6-10-14-12(19-16-10)15-11(18)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15,16,18)
• InChIKey: XFDLWKQFLYSSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide
• Synonyms: 4-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide

Database IDs

• CAS Number: 690991-52-7
• MDL Number: MFCD03679918

CALCULATED PROPERTIES

• Polar Surface Area: 71.95 Å^2
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.843936
• LogD (pH = 7.4): 2.8422828
• Log P: 2.8439572
• Molar Refractivity: 70.8225 cm^3
• Polarizability: 25.294083 Å^3