5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 244996
• Molecular Formular: C11H9N3OS
• Molecular Mass: 231.27366
• Monoisotopic Mass: 231.04663292
• SMILES: n1c(csc1N)c1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)c1csc(n1)N
• InChI: InChI=1S/C11H9N3OS/c12-11-14-9(5-16-11)6-1-2-8-7(3-6)4-10(15)13-8/h1-3,5H,4H2,(H2,12,14)(H,13,15)
• InChIKey: YRPIIMJICPLJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one
• Synonyms: 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD06385034
• PubChem SID: 164300906
• PubChem CID: 2608761

CALCULATED PROPERTIES

• Acid pKa: 12.93899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6037276
• LogD (pH = 7.4): 1.6190425
• Log P: 1.6192427
• Molar Refractivity: 63.7312 cm^3
• Polarizability: 24.323526 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%