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

• ChemBase ID: 229154
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: N1=C(SCC1=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1=NC(=O)CS1
• InChI: InChI=1S/C10H10N2O2S/c1-14-8-4-2-7(3-5-8)11-10-12-9(13)6-15-10/h2-5H,6H2,1H3,(H,11,12,13)
• InChIKey: CADDZOBCSQHROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27052-12-6
• MDL Number: MFCD01364753
• PubChem SID: 164285064
• PubChem CID: 1359749

CALCULATED PROPERTIES

• Acid pKa: 3.8814728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23871623
• LogD (pH = 7.4): -1.411375
• Log P: 1.3663672
• Molar Refractivity: 60.315 cm^3
• Polarizability: 22.683125 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%