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

• ChemBase ID: 118872
• Molecular Formular: C10H8ClN3OS
• Molecular Mass: 253.70802
• Monoisotopic Mass: 253.00766057
• SMILES: n1c(snc1c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C10H8ClN3OS/c11-6-8(15)12-10-13-9(14-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13,14,15)
• InChIKey: DSELUSKAJCJQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06409307
• PubChem SID: 162102865
• PubChem CID: 44669110

CALCULATED PROPERTIES

• Acid pKa: 10.214832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1309485
• LogD (pH = 7.4): 3.1303163
• Log P: 3.1309578
• Molar Refractivity: 75.5803 cm^3
• Polarizability: 24.289778 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.934

Product Information

• Purity: 95+%