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

• ChemBase ID: 36558
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: C\1(=C\c2sc(cc2)C)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(s1)C
• InChI: InChI=1S/C10H8ClNO2S/c1-6-2-3-7(15-6)4-8-9(5-11)12-14-10(8)13/h2-4H,5H2,1H3/b8-4+
• InChIKey: QEFMHXQCTYIMNC-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-[(5-methylthiophen-2-yl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-[(5-methyl-2-thienyl)-methylene]isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027835
• PubChem SID: 160999865
• PubChem CID: 25220243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7580903
• LogD (pH = 7.4): 3.7580926
• Log P: 3.7580926
• Molar Refractivity: 59.7142 cm^3
• Polarizability: 22.462208 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false