5-bromo-2-(1-methanesulfonylpyrrolidin-2-yl)-4-methyl-1,3-thiazole

• ChemBase ID: 62732
• Molecular Formular: C9H13BrN2O2S2
• Molecular Mass: 325.24572
• Monoisotopic Mass: 323.96018167
• SMILES: c1(sc(c(n1)C)Br)C1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc(sc1Br)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C9H13BrN2O2S2/c1-6-8(10)15-9(11-6)7-4-3-5-12(7)16(2,13)14/h7H,3-5H2,1-2H3
• InChIKey: HVPQOVDNCVTIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1-methanesulfonylpyrrolidin-2-yl)-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-(1-methanesulfonylpyrrolidin-2-yl)-4-methyl-1,3-thiazole
• Synonyms: 5-Bromo-2-(1-methanesulfonyl-pyrrolidin-2-yl)-4-methyl-thiazole

Database IDs

• MDL Number: MFCD16621979
• PubChem SID: 162028471
• PubChem CID: 66509625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0523971
• LogD (pH = 7.4): 1.0524074
• Log P: 1.0524075
• Molar Refractivity: 65.6688 cm^3
• Polarizability: 26.758484 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false