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

• ChemBase ID: 37367
• Molecular Formular: C10H6ClNO2S2
• Molecular Mass: 271.74314
• Monoisotopic Mass: 270.95284812
• SMILES: C\1(=C/c2c(ccc(c2)Cl)O)/C(=O)N=C(S1)S
• Canonical SMILES: Oc1ccc(cc1/C=C\1/SC(=NC1=O)S)Cl
• InChI: InChI=1S/C10H6ClNO2S2/c11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8/h1-4,13H,(H,12,14,15)/b8-4+
• InChIKey: OYUGKKNIIOTAPN-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6320-49-6
• MDL Number: MFCD04969069
• PubChem SID: 161000674
• PubChem CID: 5721452

CALCULATED PROPERTIES

• Acid pKa: 5.5855904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7955627
• LogD (pH = 7.4): 1.8977867
• Log P: 3.0314534
• Molar Refractivity: 69.4554 cm^3
• Polarizability: 26.29323 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false