2-(4-bromophenyl)-2-methyl-1,3-thiazolidin-5-one

• ChemBase ID: 297523
• Molecular Formular: C10H10BrNOS
• Molecular Mass: 272.1615
• Monoisotopic Mass: 270.96664695
• SMILES: CC1(NCC(=O)S1)c1ccc(cc1)Br
• Canonical SMILES: O=C1CNC(S1)(C)c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNOS/c1-10(12-6-9(13)14-10)7-2-4-8(11)5-3-7/h2-5,12H,6H2,1H3
• InChIKey: DCHWDNCFOCQENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-methyl-1,3-thiazolidin-5-one
• IUPAC Traditional name: 2-(4-bromophenyl)-2-methyl-1,3-thiazolidin-5-one
• Synonyms: 2-(4-Bromophenyl)-2-methylthiazolidin-4-one; 2-(4-溴苯基)-2-甲基噻唑基-4-酮

Database IDs

• CAS Number: 309294-12-0
• MDL Number: MFCD00832595
• PubChem SID: 180683054
• PubChem CID: 73995218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6918337
• LogD (pH = 7.4): 2.76886
• Log P: 2.769936
• Molar Refractivity: 62.0162 cm^3
• Polarizability: 24.440416 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否