2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine-4-thiol

• ChemBase ID: 115366
• Molecular Formular: C12H9N3S2
• Molecular Mass: 259.34996
• Monoisotopic Mass: 259.0237893
• SMILES: c12c(c(nnc2S)c2ccccc2)sc(n1)C
• Canonical SMILES: Cc1nc2c(s1)c(nnc2S)c1ccccc1
• InChI: InChI=1S/C12H9N3S2/c1-7-13-10-11(17-7)9(14-15-12(10)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
• InChIKey: FZSTWOJZJWJQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine-4-thiol
• IUPAC Traditional name: 2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine-4-thiol
• Synonyms: 2-methyl-7-phenyl[1,3]thiazolo[4,5-d]pyridazine-4-thiol

Database IDs

• MDL Number: MFCD11557127
• PubChem SID: 162100303
• PubChem CID: 33677042

CALCULATED PROPERTIES

• Acid pKa: 7.6532288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7569056
• LogD (pH = 7.4): 2.576209
• Log P: 2.7598345
• Molar Refractivity: 72.3633 cm^3
• Polarizability: 29.67085 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.808

Product Information

• Purity: 95+%