2-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 113731
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1nc(sc1)N
• Canonical SMILES: O=C1N(Cc2csc(n2)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H9N3O2S/c13-12-14-7(6-18-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,6H,5H2,(H2,13,14)
• InChIKey: NYPGGDKQGRZEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(2-amino-1,3-thiazol-4-yl)methyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00612533
• PubChem SID: 162098769
• PubChem CID: 762394

CALCULATED PROPERTIES

• Acid pKa: 16.6705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2071187
• LogD (pH = 7.4): 1.2367687
• Log P: 1.2371609
• Molar Refractivity: 67.684 cm^3
• Polarizability: 24.555822 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.081

Product Information

• Purity: 95+%