(5E)-5-[(2-bromophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37406
• Molecular Formular: C10H6BrNOS2
• Molecular Mass: 300.19474
• Monoisotopic Mass: 298.90741782
• SMILES: C\1(=C/c2c(cccc2)Br)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccccc2Br)/S1
• InChI: InChI=1S/C10H6BrNOS2/c11-7-4-2-1-3-6(7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
• InChIKey: HCQIPSCNDYWABJ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(2-bromophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(2-bromophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(2-Bromobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• MDL Number: MFCD04969055
• PubChem SID: 161000713
• PubChem CID: 1361302

CALCULATED PROPERTIES

• Acid pKa: 5.6679497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2953258
• LogD (pH = 7.4): 2.4483092
• Log P: 3.4997268
• Molar Refractivity: 70.2925 cm^3
• Polarizability: 26.574888 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false