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

• ChemBase ID: 235912
• Molecular Formular: C4H4ClN3OS
• Molecular Mass: 177.61206
• Monoisotopic Mass: 176.97636044
• SMILES: c1(sc(nn1)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nnc(s1)Cl
• InChI: InChI=1S/C4H4ClN3OS/c1-2(9)6-4-8-7-3(5)10-4/h1H3,(H,6,8,9)
• InChIKey: CKUUONNLVFAZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00723607
• PubChem SID: 164291822
• PubChem CID: 314332

CALCULATED PROPERTIES

• Acid pKa: 10.401411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5842614
• LogD (pH = 7.4): 0.5838555
• Log P: 0.5842666
• Molar Refractivity: 40.7514 cm^3
• Polarizability: 14.401166 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.341

Product Information

• Purity: 95%