2H,3H-1λ6,2,7-[1λ6,2]thiazolo[5,4-b]pyridine-1,1,3-trione

• ChemBase ID: 246002
• Molecular Formular: C6H4N2O3S
• Molecular Mass: 184.17256
• Monoisotopic Mass: 183.994263
• SMILES: S1(=O)(=O)NC(=O)c2c1nccc2
• Canonical SMILES: O=C1NS(=O)(=O)c2c1cccn2
• InChI: InChI=1S/C6H4N2O3S/c9-5-4-2-1-3-7-6(4)12(10,11)8-5/h1-3H,(H,8,9)
• InChIKey: TYWYQFLITLNVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-1λ^6,2,7-[1λ^6,2]thiazolo[5,4-b]pyridine-1,1,3-trione
• IUPAC Traditional name: 2H-1λ^6,2,7-[1λ^6,2]thiazolo[5,4-b]pyridine-1,1,3-trione
• Synonyms: 2H,3H-1$l^{6},2,7-[1$l^{6},2]thiazolo[5,4-b]pyridine-1,1,3-trione

Database IDs

• MDL Number: MFCD19440801
• PubChem SID: 164301912
• PubChem CID: 15044432

CALCULATED PROPERTIES

• Acid pKa: 4.2098303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97782636
• LogD (pH = 7.4): -1.1151751
• Log P: -0.17440139
• Molar Refractivity: 40.5509 cm^3
• Polarizability: 15.858625 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%