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

• ChemBase ID: 124597
• Molecular Formular: C9H8ClN3OS
• Molecular Mass: 241.69732
• Monoisotopic Mass: 241.00766057
• SMILES: n12c(sc(n1)C1CC1)nc(cc2=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc(n2)C1CC1
• InChI: InChI=1S/C9H8ClN3OS/c10-4-6-3-7(14)13-9(11-6)15-8(12-13)5-1-2-5/h3,5H,1-2,4H2
• InChIKey: RZAODRKXUJHQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 946744-68-9
• MDL Number: MFCD11053937
• PubChem SID: 162218950
• PubChem CID: 17604714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0614862
• LogD (pH = 7.4): 2.0614862
• Log P: 2.0614862
• Molar Refractivity: 60.3559 cm^3
• Polarizability: 22.561745 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true