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

• ChemBase ID: 13887
• Molecular Formular: C4H4ClN3OS
• Molecular Mass: 177.61206
• Monoisotopic Mass: 176.97636044
• SMILES: c1(scnn1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nncs1
• InChI: InChI=1S/C4H4ClN3OS/c5-1-3(9)7-4-8-6-2-10-4/h2H,1H2,(H,7,8,9)
• InChIKey: ZQMRUOLNPQGIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4454-63-1
• MDL Number: MFCD00500777
• PubChem SID: 160977194
• PubChem CID: 326469

CALCULATED PROPERTIES

• Acid pKa: 10.201102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20758757
• LogD (pH = 7.4): 0.20694426
• Log P: 0.20759608
• Molar Refractivity: 40.4787 cm^3
• Polarizability: 14.238009 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.143

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%