2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 115627
• Molecular Formular: C10H7ClFN3OS
• Molecular Mass: 271.6984832
• Monoisotopic Mass: 270.99823876
• SMILES: s1c(nnc1c1ccc(cc1)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFN3OS/c11-5-8(16)13-10-15-14-9(17-10)6-1-3-7(12)4-2-6/h1-4H,5H2,(H,13,15,16)
• InChIKey: GHBBAZLICRNQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD16652901
• PubChem SID: 162101343
• PubChem CID: 33678057

CALCULATED PROPERTIES

• Acid pKa: 10.274612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.375061
• LogD (pH = 7.4): 2.374518
• Log P: 2.3750682
• Molar Refractivity: 75.7967 cm^3
• Polarizability: 24.06407 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.583

Product Information

• Purity: 95+%