(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37381
• Molecular Formular: C10H5ClFNOS2
• Molecular Mass: 273.7342032
• Monoisotopic Mass: 272.94851169
• SMILES: C\1(=C/c2c(cccc2Cl)F)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2c(F)cccc2Cl)/S1
• InChI: InChI=1S/C10H5ClFNOS2/c11-6-2-1-3-7(12)5(6)4-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15)/b8-4+
• InChIKey: KBELKNAFHSPQRM-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(2-Chloro-6-fluorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 217316-44-4
• MDL Number: MFCD04969005
• PubChem SID: 161000688
• PubChem CID: 1385181

CALCULATED PROPERTIES

• Acid pKa: 5.4465885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1831362
• LogD (pH = 7.4): 2.3924108
• Log P: 3.4777207
• Molar Refractivity: 67.6909 cm^3
• Polarizability: 25.400097 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