2-{2-amino-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-5-yl}phenol

• ChemBase ID: 71904
• Molecular Formular: C10H9N3OS2
• Molecular Mass: 251.32796
• Monoisotopic Mass: 251.01870392
• SMILES: s1c(nn2c1=CSC2c1ccccc1O)N
• Canonical SMILES: Nc1nn2c(=CSC2c2ccccc2O)s1
• InChI: InChI=1S/C10H9N3OS2/c11-10-12-13-8(16-10)5-15-9(13)6-3-1-2-4-7(6)14/h1-5,9,14H,(H2,11,12)
• InChIKey: YICRVQYJIAUFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-amino-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-5-yl}phenol
• IUPAC Traditional name: 2-{2-amino-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-5-yl}phenol
• Synonyms: 2-(2-Amino[1,3]thiazolo[4,3-b]-[1,3,4]thiadiazol-5-yl)phenol; 2-(2-amino-5H-thiazolo[4,3-b][1,3,4]thiadiazol-5-yl)phenol

Database IDs

• PubChem SID: 162103831
• PubChem CID: 15093424

CALCULATED PROPERTIES

• Acid pKa: 8.578209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7601638
• LogD (pH = 7.4): 2.1272502
• Log P: 2.163083
• Molar Refractivity: 76.967 cm^3
• Polarizability: 25.778229 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT