2-[(2-chloro-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 42119
• Molecular Formular: C12H7ClN2O3S
• Molecular Mass: 294.71358
• Monoisotopic Mass: 293.98659077
• SMILES: N1(C(=O)c2c(C1=O)cccc2)OCc1sc(nc1)Cl
• Canonical SMILES: O=C1N(OCc2cnc(s2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H7ClN2O3S/c13-12-14-5-7(19-12)6-18-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2
• InChIKey: XZFMVSWFWKULKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]isoindole-1,3-dione
• Synonyms: 2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01443862
• PubChem SID: 162046882
• PubChem CID: 2764280

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4979193
• LogD (pH = 7.4): 2.4979217
• Log P: 2.4979217
• Molar Refractivity: 70.1927 cm^3
• Polarizability: 26.20614 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%