2-amino-4-phenyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

• ChemBase ID: 122391
• Molecular Formular: C11H8N4O2S
• Molecular Mass: 260.27182
• Monoisotopic Mass: 260.03679652
• SMILES: c12n(c(=O)[nH]c(=O)c1sc(n2)N)c1ccccc1
• Canonical SMILES: Nc1sc2c(n1)n(c1ccccc1)c(=O)[nH]c2=O
• InChI: InChI=1S/C11H8N4O2S/c12-10-13-8-7(18-10)9(16)14-11(17)15(8)6-4-2-1-3-5-6/h1-5H,(H2,12,13)(H,14,16,17)
• InChIKey: CDEOKOOMBMTSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• IUPAC Traditional name: 2-amino-4-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
• Synonyms: 2-amino-4-phenylthiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

Database IDs

• PubChem SID: 162216744
• PubChem CID: 935271

CALCULATED PROPERTIES

• Acid pKa: 8.818338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5097797
• LogD (pH = 7.4): 1.4939086
• Log P: 1.5099859
• Molar Refractivity: 66.1493 cm^3
• Polarizability: 24.09733 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true