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

• ChemBase ID: 229143
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: N1=C(SCC1=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC1=NC(=O)CS1
• InChI: InChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)11-10-12-9(13)6-14-10/h2-5H,6H2,1H3,(H,11,12,13)
• InChIKey: GFQLBTVJHQTLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-[(3-methylphenyl)amino]-5H-1,3-thiazol-4-one
• Synonyms: 2-m-Tolylamino-thiazol-4-one

Database IDs

• CAS Number: 27052-16-0
• MDL Number: MFCD00470308
• PubChem SID: 164285053
• PubChem CID: 609629

CALCULATED PROPERTIES

• Acid pKa: 3.8858378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4361187
• LogD (pH = 7.4): -0.73954344
• Log P: 2.0374599
• Molar Refractivity: 58.893 cm^3
• Polarizability: 21.91516 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%