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

• ChemBase ID: 311489
• Molecular Formular: C7H10ClN3OS
• Molecular Mass: 219.6918
• Monoisotopic Mass: 219.02331064
• SMILES: c1(sc(nn1)CC)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C7H10ClN3OS/c1-2-6-10-11-7(13-6)9-5(12)3-4-8/h2-4H2,1H3,(H,9,11,12)
• InChIKey: CBIHUHXXBJILSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 391864-01-0
• MDL Number: MFCD01352024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2682034
• LogD (pH = 7.4): 1.2678329
• Log P: 1.2682093
• Molar Refractivity: 54.2457 cm^3
• Polarizability: 19.572014 Å^3
• Polar Surface Area: 54.88 Å^2