1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-3-yl]ethan-1-one

• ChemBase ID: 270534
• Molecular Formular: C10H9NOS2
• Molecular Mass: 223.31456
• Monoisotopic Mass: 223.01255591
• SMILES: c1(nc(sc1)C)c1cc(cs1)C(=O)C
• Canonical SMILES: Cc1scc(n1)c1scc(c1)C(=O)C
• InChI: InChI=1S/C10H9NOS2/c1-6(12)8-3-10(14-4-8)9-5-13-7(2)11-9/h3-5H,1-2H3
• InChIKey: FZXISPBCPNJBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-3-yl]ethanone
• Synonyms: 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-3-yl]ethan-1-one

Database IDs

• MDL Number: MFCD17480416
• PubChem SID: 164326444
• PubChem CID: 50986294

CALCULATED PROPERTIES

• Acid pKa: 15.505201
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1227324
• LogD (pH = 7.4): 2.1229715
• Log P: 2.1229746
• Molar Refractivity: 57.764 cm^3
• Polarizability: 23.231083 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.543

Product Information

• Purity: 95%