5-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

• ChemBase ID: 309337
• Molecular Formular: C6H8N4OS
• Molecular Mass: 184.21892
• Monoisotopic Mass: 184.0418819
• SMILES: s1c(nnc1N)C1NC(=O)CC1
• Canonical SMILES: Nc1nnc(s1)C1CCC(=O)N1
• InChI: InChI=1S/C6H8N4OS/c7-6-10-9-5(12-6)3-1-2-4(11)8-3/h3H,1-2H2,(H2,7,10)(H,8,11)
• InChIKey: BSDXEPKNVVNLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
• Synonyms: 5-(5-amino-1,3,4-thiadiazol-2-yl)-2-pyrrolidinone

Database IDs

• CAS Number: 1256643-02-3
• MDL Number: MFCD18381916

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93964756
• LogD (pH = 7.4): -0.939803
• Log P: -0.9396433
• Molar Refractivity: 45.4477 cm^3
• Polarizability: 16.380894 Å^3
• Polar Surface Area: 80.9 Å^2