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

• ChemBase ID: 37415
• Molecular Formular: C9H7NOS3
• Molecular Mass: 241.35298
• Monoisotopic Mass: 240.96897685
• SMILES: C\1(=C/c2sc(cc2)C)/C(=O)N=C(S1)S
• Canonical SMILES: Cc1ccc(s1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C9H7NOS3/c1-5-2-3-6(13-5)4-7-8(11)10-9(12)14-7/h2-4H,1H3,(H,10,11,12)/b7-4+
• InChIKey: ZULTYRGYZCNJJU-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-2-Mercapto-5-[(5-methyl-2-thienyl)methylene]-1,3-thiazol-4(5H)-one

Database IDs

• MDL Number: MFCD03423530
• PubChem SID: 161000722
• PubChem CID: 1226951

CALCULATED PROPERTIES

• Acid pKa: 5.933807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1648953
• LogD (pH = 7.4): 2.3009598
• Log P: 3.2897162
• Molar Refractivity: 64.6159 cm^3
• Polarizability: 24.221289 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