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

• ChemBase ID: 310634
• Molecular Formular: C7H10ClN3OS
• Molecular Mass: 219.6918
• Monoisotopic Mass: 219.02331064
• SMILES: c1(sc(nn1)CCC)NC(=O)CCl
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C7H10ClN3OS/c1-2-3-6-10-11-7(13-6)9-5(12)4-8/h2-4H2,1H3,(H,9,11,12)
• InChIKey: XKXNVQQIGZKUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15777-38-5
• MDL Number: MFCD00462851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4757576
• LogD (pH = 7.4): 1.4752442
• Log P: 1.4757653
• Molar Refractivity: 54.1473 cm^3
• Polarizability: 19.574526 Å^3
• Polar Surface Area: 54.88 Å^2