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

• ChemBase ID: 269346
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: c12sc(nc1CCCC2=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C14H13NOS/c1-9-5-7-10(8-6-9)14-15-11-3-2-4-12(16)13(11)17-14/h5-8H,2-4H2,1H3
• InChIKey: DOIKXGZAVXQATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817558
• PubChem SID: 164325256
• PubChem CID: 50987722

CALCULATED PROPERTIES

• Acid pKa: 14.850568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4844553
• LogD (pH = 7.4): 3.4844644
• Log P: 3.4844644
• Molar Refractivity: 79.0382 cm^3
• Polarizability: 26.848148 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 3.45

Product Information

• Purity: 95%