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

• ChemBase ID: 229159
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: N1=C(SCC1=O)Nc1ccccc1
• Canonical SMILES: O=C1CSC(=N1)Nc1ccccc1
• InChI: InChI=1S/C9H8N2OS/c12-8-6-13-9(11-8)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
• InChIKey: IYGBTPGRKGQPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17823-27-7
• MDL Number: MFCD00459717
• PubChem SID: 164285069
• PubChem CID: 939880

CALCULATED PROPERTIES

• Acid pKa: 3.89674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.067105055
• LogD (pH = 7.4): -1.2509279
• Log P: 1.5240384
• Molar Refractivity: 53.8518 cm^3
• Polarizability: 20.15222 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%