7-chloro-2-(methylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidine

• ChemBase ID: 265233
• Molecular Formular: C6H4ClN3S2
• Molecular Mass: 217.69906
• Monoisotopic Mass: 216.95351682
• SMILES: n1c2c(sc1SC)c(ncn2)Cl
• Canonical SMILES: CSc1nc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C6H4ClN3S2/c1-11-6-10-5-3(12-6)4(7)8-2-9-5/h2H,1H3
• InChIKey: QWLDSUKDTJSCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(methylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidine
• IUPAC Traditional name: 7-chloro-2-(methylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidine
• Synonyms: 7-chloro-2-(methylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidine

Database IDs

• MDL Number: MFCD09837036
• PubChem SID: 164321143
• PubChem CID: 14359388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6516037
• LogD (pH = 7.4): 2.6516542
• Log P: 2.651655
• Molar Refractivity: 53.4641 cm^3
• Polarizability: 20.13286 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%