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

• ChemBase ID: 37414
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: C\1(=C/c2oc(cc2)C)/C(=O)N=C(S1)S
• Canonical SMILES: Cc1ccc(o1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C9H7NO2S2/c1-5-2-3-6(12-5)4-7-8(11)10-9(13)14-7/h2-4H,1H3,(H,10,11,13)/b7-4+
• InChIKey: UIWYMDIBJKBBKW-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88674-82-2
• MDL Number: MFCD03423525
• PubChem SID: 161000721
• PubChem CID: 1614577

CALCULATED PROPERTIES

• Acid pKa: 5.7006783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7978532
• LogD (pH = 7.4): 0.9456541
• Log P: 1.9907821
• Molar Refractivity: 60.2103 cm^3
• Polarizability: 22.444756 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false