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

• ChemBase ID: 36546
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: C\1(=C\c2c(ccs2)C)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1sccc1C
• InChI: InChI=1S/C10H8ClNO2S/c1-6-2-3-15-9(6)4-7-8(5-11)12-14-10(7)13/h2-4H,5H2,1H3/b7-4+
• InChIKey: KMPJAKPLLMZBNW-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027822
• PubChem SID: 160999853
• PubChem CID: 25220230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6256506
• LogD (pH = 7.4): 3.6256533
• Log P: 3.6256533
• Molar Refractivity: 59.6991 cm^3
• Polarizability: 22.458916 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