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

• ChemBase ID: 37375
• Molecular Formular: C10H5Cl2NOS2
• Molecular Mass: 290.1888
• Monoisotopic Mass: 288.91896115
• SMILES: C\1(=C/c2cc(c(cc2)Cl)Cl)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccc(c(c2)Cl)Cl)/S1
• InChI: InChI=1S/C10H5Cl2NOS2/c11-6-2-1-5(3-7(6)12)4-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15)/b8-4+
• InChIKey: ZLJFJFLVZUHVOW-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6326-22-3
• MDL Number: MFCD04969010
• PubChem SID: 161000682
• PubChem CID: 5712385

CALCULATED PROPERTIES

• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.4463806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6443841
• LogD (pH = 7.4): 2.8537278
• Log P: 3.9390635
• Molar Refractivity: 72.2793 cm^3
• Polarizability: 27.600569 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false