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

• ChemBase ID: 124596
• Molecular Formular: C8H8ClN3O2S
• Molecular Mass: 245.68602
• Monoisotopic Mass: 245.00257519
• SMILES: n12c(sc(n2)COC)nc(cc1=O)CCl
• Canonical SMILES: COCc1nn2c(s1)nc(cc2=O)CCl
• InChI: InChI=1S/C8H8ClN3O2S/c1-14-4-6-11-12-7(13)2-5(3-9)10-8(12)15-6/h2H,3-4H2,1H3
• InChIKey: GXMUNEUDJQXBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218949
• PubChem CID: 51052022

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1075686
• LogD (pH = 7.4): 1.1075686
• Log P: 1.1075686
• Molar Refractivity: 59.4101 cm^3
• Polarizability: 22.19872 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true