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

• ChemBase ID: 41910
• Molecular Formular: C12H7ClN2O2S
• Molecular Mass: 278.71418
• Monoisotopic Mass: 277.99167615
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1sc(nc1)Cl
• Canonical SMILES: O=C1N(Cc2cnc(s2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2
• InChIKey: KZDJNJBEHMLRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03617669
• PubChem SID: 162046673
• PubChem CID: 1481661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3468156
• LogD (pH = 7.4): 2.3468187
• Log P: 2.3468187
• Molar Refractivity: 68.8425 cm^3
• Polarizability: 25.455181 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%