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

• ChemBase ID: 37417
• Molecular Formular: C10H9NOS3
• Molecular Mass: 255.37956
• Monoisotopic Mass: 254.98462691
• SMILES: C\1(=C/c2sc(cc2)CC)/C(=O)N=C(S1)S
• Canonical SMILES: CCc1ccc(s1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C10H9NOS3/c1-2-6-3-4-7(14-6)5-8-9(12)11-10(13)15-8/h3-5H,2H2,1H3,(H,11,12,13)/b8-5+
• InChIKey: MJUMMJJNEVJGQO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423533
• PubChem SID: 161000724
• PubChem CID: 2063829

CALCULATED PROPERTIES

• Acid pKa: 5.9694915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.617899
• LogD (pH = 7.4): 2.7561173
• Log P: 3.7342849
• Molar Refractivity: 69.1399 cm^3
• Polarizability: 26.057095 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false