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

• ChemBase ID: 37416
• Molecular Formular: C9H7NOS3
• Molecular Mass: 241.35298
• Monoisotopic Mass: 240.96897685
• SMILES: C\1(=C/c2sccc2C)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2sccc2C)/S1
• InChI: InChI=1S/C9H7NOS3/c1-5-2-3-13-6(5)4-7-8(11)10-9(12)14-7/h2-4H,1H3,(H,10,11,12)/b7-4+
• InChIKey: BPDHNUJGWAMQFM-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423534
• PubChem SID: 161000723
• PubChem CID: 1269595

CALCULATED PROPERTIES

• Acid pKa: 5.939838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0339165
• LogD (pH = 7.4): 2.1702714
• Log P: 3.1572769
• Molar Refractivity: 64.6008 cm^3
• Polarizability: 24.217875 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