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

• ChemBase ID: 121010
• Molecular Formular: C10H9N3OS2
• Molecular Mass: 251.32796
• Monoisotopic Mass: 251.01870392
• SMILES: n12c(=CSC2c2ccc(cc2)O)sc(n1)N
• Canonical SMILES: Oc1ccc(cc1)C1SC=c2n1nc(s2)N
• InChI: InChI=1S/C10H9N3OS2/c11-10-12-13-8(16-10)5-15-9(13)6-1-3-7(14)4-2-6/h1-5,9,14H,(H2,11,12)
• InChIKey: CIBMUTKUOSBHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215363
• PubChem CID: 60178197

CALCULATED PROPERTIES

• Acid pKa: 9.472254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7598256
• LogD (pH = 7.4): 2.1511362
• Log P: 2.163083
• Molar Refractivity: 76.967 cm^3
• Polarizability: 25.777878 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true