7-(chloromethyl)-2-(oxolan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 124598
• Molecular Formular: C10H10ClN3O2S
• Molecular Mass: 271.7233
• Monoisotopic Mass: 271.01822526
• SMILES: n12c(sc(n1)C1OCCC1)nc(cc2=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc(n2)C1CCCO1
• InChI: InChI=1S/C10H10ClN3O2S/c11-5-6-4-8(15)14-10(12-6)17-9(13-14)7-2-1-3-16-7/h4,7H,1-3,5H2
• InChIKey: YNEVLOMLEBVBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-2-(oxolan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-(chloromethyl)-2-(oxolan-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(chloromethyl)-2-(tetrahydrofuran-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• PubChem SID: 162218951
• PubChem CID: 51052023

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7253224
• LogD (pH = 7.4): 1.7253224
• Log P: 1.7253224
• Molar Refractivity: 66.6964 cm^3
• Polarizability: 25.13417 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true