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

• ChemBase ID: 37377
• Molecular Formular: C10H6ClNOS2
• Molecular Mass: 255.74374
• Monoisotopic Mass: 254.9579335
• SMILES: C\1(=C/c2c(cccc2)Cl)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccccc2Cl)/S1
• InChI: InChI=1S/C10H6ClNOS2/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: AAIBSXUAGRXSIQ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81154-00-9
• MDL Number: MFCD04969006
• PubChem SID: 161000684
• PubChem CID: 1201136

CALCULATED PROPERTIES

• Acid pKa: 5.6735544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.132617
• LogD (pH = 7.4): 2.2846527
• Log P: 3.3350189
• Molar Refractivity: 67.4745 cm^3
• Polarizability: 25.667938 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