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

• ChemBase ID: 37596
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: s1c(nnc1N)C1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)c1nnc(s1)N
• InChI: InChI=1S/C12H12N4OS/c13-12-15-14-11(18-12)8-6-10(17)16(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,15)
• InChIKey: HOXZNJCQIUDIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142202-31-0
• MDL Number: MFCD12028219
• PubChem SID: 161000903
• PubChem CID: 25220581

CALCULATED PROPERTIES

• Acid pKa: 14.165036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6307002
• LogD (pH = 7.4): 0.63070345
• Log P: 0.63070357
• Molar Refractivity: 70.378 cm^3
• Polarizability: 25.845268 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false