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

• ChemBase ID: 13858
• Molecular Formular: C7H10ClN3OS
• Molecular Mass: 219.6918
• Monoisotopic Mass: 219.02331064
• SMILES: c1(sc(nn1)C(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)C(C)C
• InChI: InChI=1S/C7H10ClN3OS/c1-4(2)6-10-11-7(13-6)9-5(12)3-8/h4H,3H2,1-2H3,(H,9,11,12)
• InChIKey: AARFUCMXVZRFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00462850
• PubChem SID: 160977165
• PubChem CID: 167427

CALCULATED PROPERTIES

• Acid pKa: 10.294793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5741754
• LogD (pH = 7.4): 1.5736575
• Log P: 1.574183
• Molar Refractivity: 54.1208 cm^3
• Polarizability: 19.574648 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%