2-bromo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-6-one

• ChemBase ID: 70715
• Molecular Formular: C5H3BrN2OS
• Molecular Mass: 219.05912
• Monoisotopic Mass: 217.91494573
• SMILES: s1c(nc2c1C(=O)NC2)Br
• Canonical SMILES: Brc1nc2c(s1)C(=O)NC2
• InChI: InChI=1S/C5H3BrN2OS/c6-5-8-2-1-7-4(9)3(2)10-5/h1H2,(H,7,9)
• InChIKey: LMKPCUIQKOPGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-6-one
• IUPAC Traditional name: 2-bromo-4H,5H-pyrrolo[3,4-d][1,3]thiazol-6-one
• Synonyms: 2-Bromo-4H-pyrrolo[3,4-d]thiazol-6(5H)-one

Database IDs

• CAS Number: 1211531-11-1
• MDL Number: MFCD14706759
• PubChem SID: 162036428
• PubChem CID: 52988179

CALCULATED PROPERTIES

• Acid pKa: 10.083138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7355506
• LogD (pH = 7.4): 0.7347633
• Log P: 0.73556066
• Molar Refractivity: 40.6828 cm^3
• Polarizability: 15.382718 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%