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

• ChemBase ID: 37379
• Molecular Formular: C10H5Cl2NOS2
• Molecular Mass: 290.1888
• Monoisotopic Mass: 288.91896115
• SMILES: C\1(=C/c2c(cccc2Cl)Cl)/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1c(Cl)cccc1Cl)S
• InChI: InChI=1S/C10H5Cl2NOS2/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: OTZKWVOYXVTTIH-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65562-49-4
• MDL Number: MFCD04969007
• PubChem SID: 161000686
• PubChem CID: 1280939

CALCULATED PROPERTIES

• Acid pKa: 5.456318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6488907
• LogD (pH = 7.4): 2.8549616
• Log P: 3.9390635
• Molar Refractivity: 72.2793 cm^3
• Polarizability: 27.585165 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