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

• ChemBase ID: 14716
• Molecular Formular: C6H8ClN3OS
• Molecular Mass: 205.66522
• Monoisotopic Mass: 205.00766057
• SMILES: c1(sc(nn1)CC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C6H8ClN3OS/c1-2-5-9-10-6(12-5)8-4(11)3-7/h2-3H2,1H3,(H,8,10,11)
• InChIKey: GBCHYYJDLIXCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21521-90-4
• MDL Number: MFCD00466386
• PubChem SID: 160978023
• PubChem CID: 582085

CALCULATED PROPERTIES

• Acid pKa: 10.299873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0311888
• LogD (pH = 7.4): 1.0306773
• Log P: 1.0311967
• Molar Refractivity: 49.5463 cm^3
• Polarizability: 17.765066 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.171

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%