2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 269589
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c12sc(nc1CCCC2=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C14H13NO2S/c1-17-10-7-5-9(6-8-10)14-15-11-3-2-4-12(16)13(11)18-14/h5-8H,2-4H2,1H3
• InChIKey: SLOHPGRIBDOXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Database IDs

• MDL Number: MFCD16990668
• PubChem SID: 164325499
• PubChem CID: 50989250

CALCULATED PROPERTIES

• Acid pKa: 14.855595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8133624
• LogD (pH = 7.4): 2.8133717
• Log P: 2.813372
• Molar Refractivity: 80.4602 cm^3
• Polarizability: 27.601242 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%