(5Z)-3-(2-bromoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 122398
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: N1(C(=O)S/C(=C\c2ccccc2)/C1=O)CCBr
• Canonical SMILES: BrCCN1C(=O)S/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C12H10BrNO2S/c13-6-7-14-11(15)10(17-12(14)16)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b10-8-
• InChIKey: PKSATZYKCREYLY-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-bromoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-3-(2-bromoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione
• Synonyms: (Z)-5-benzylidene-3-(2-bromoethyl)thiazolidine-2,4-dione

Database IDs

• PubChem SID: 162216751
• PubChem CID: 16394913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9236202
• LogD (pH = 7.4): 2.9236202
• Log P: 2.9236202
• Molar Refractivity: 73.4445 cm^3
• Polarizability: 27.596912 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true