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

• ChemBase ID: 229158
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1=C(Nc2c(ccc(c2)C)C)SCC1=O
• Canonical SMILES: Cc1ccc(cc1NC1=NC(=O)CS1)C
• InChI: InChI=1S/C11H12N2OS/c1-7-3-4-8(2)9(5-7)12-11-13-10(14)6-15-11/h3-5H,6H2,1-2H3,(H,12,13,14)
• InChIKey: SNHJWLUUMIHIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479994
• PubChem SID: 164285068
• PubChem CID: 2356954

CALCULATED PROPERTIES

• Acid pKa: 3.8667214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93174744
• LogD (pH = 7.4): -0.22958016
• Log P: 2.5508811
• Molar Refractivity: 63.9342 cm^3
• Polarizability: 23.678398 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%