2-[(2,6-dimethylphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 229871
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1=C(Nc2c(cccc2C)C)SCC1=O
• Canonical SMILES: O=C1CSC(=N1)Nc1c(C)cccc1C
• InChI: InChI=1S/C11H12N2OS/c1-7-4-3-5-8(2)10(7)13-11-12-9(14)6-15-11/h3-5H,6H2,1-2H3,(H,12,13,14)
• InChIKey: FBQWEQNQNVYRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)amino]-5H-1,3-thiazol-4-one
• Synonyms: 2-(2,6-Dimethyl-phenylamino)-thiazol-4-one

Database IDs

• MDL Number: MFCD03476823
• PubChem SID: 164285781
• PubChem CID: 2346921

CALCULATED PROPERTIES

• Acid pKa: 5.29816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1382272
• LogD (pH = 7.4): 0.51477844
• Log P: 2.5508811
• Molar Refractivity: 63.9342 cm^3
• Polarizability: 23.678925 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%