2-(benzylamino)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 229144
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: N1=C(SCC1=O)NCc1ccccc1
• Canonical SMILES: O=C1CSC(=N1)NCc1ccccc1
• InChI: InChI=1S/C10H10N2OS/c13-9-7-14-10(12-9)11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)
• InChIKey: LNJWFHNUQPUHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-(benzylamino)-5H-1,3-thiazol-4-one
• Synonyms: 2-Benzylamino-thiazol-4-one

Database IDs

• CAS Number: 17385-69-2
• MDL Number: MFCD03152772
• PubChem SID: 164285054
• PubChem CID: 2345511

CALCULATED PROPERTIES

• Acid pKa: 5.2848277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92109984
• LogD (pH = 7.4): -0.7053694
• Log P: 1.3420432
• Molar Refractivity: 56.906 cm^3
• Polarizability: 21.988178 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%