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

• ChemBase ID: 16932
• Molecular Formular: C6H8ClN3O2S
• Molecular Mass: 221.66462
• Monoisotopic Mass: 221.00257519
• SMILES: c1(sc(nn1)COC)NC(=O)CCl
• Canonical SMILES: COCc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C6H8ClN3O2S/c1-12-3-5-9-10-6(13-5)8-4(11)2-7/h2-3H2,1H3,(H,8,10,11)
• InChIKey: UWKDIFIAKMCRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876710-55-3
• MDL Number: MFCD07186356
• PubChem SID: 160980239
• PubChem CID: 3157445

CALCULATED PROPERTIES

• Acid pKa: 10.184988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1565307
• LogD (pH = 7.4): 0.15586284
• Log P: 0.15653928
• Molar Refractivity: 51.3728 cm^3
• Polarizability: 18.614807 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false