5-methyl-3-phenyl-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 249423
• Molecular Formular: C12H9N3OS2
• Molecular Mass: 275.34936
• Monoisotopic Mass: 275.01870392
• SMILES: c12c(sc(=S)n1c1ccccc1)c(=O)[nH]c(n2)C
• Canonical SMILES: Cc1[nH]c(=O)c2c(n1)n(c1ccccc1)c(=S)s2
• InChI: InChI=1S/C12H9N3OS2/c1-7-13-10-9(11(16)14-7)18-12(17)15(10)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14,16)
• InChIKey: SBNWDVUYFCQHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 5-methyl-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 5-methyl-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one

Database IDs

• CAS Number: 141622-32-4
• MDL Number: MFCD02679236
• PubChem SID: 164305333
• PubChem CID: 374356

CALCULATED PROPERTIES

• Acid pKa: 11.228763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3841069
• LogD (pH = 7.4): 2.3840506
• Log P: 2.3841078
• Molar Refractivity: 86.1677 cm^3
• Polarizability: 29.294361 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%