1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}ethan-1-one

• ChemBase ID: 231337
• Molecular Formular: C17H15NO2S2
• Molecular Mass: 329.4365
• Monoisotopic Mass: 329.05442073
• SMILES: c1(nc2c(s1)cccc2)SCc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1CSc1nc2c(s1)cccc2)C(=O)C
• InChI: InChI=1S/C17H15NO2S2/c1-11(19)12-7-8-15(20-2)13(9-12)10-21-17-18-14-5-3-4-6-16(14)22-17/h3-9H,10H2,1-2H3
• InChIKey: OBBVALGISJQYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}ethanone
• Synonyms: 1-[3-(Benzothiazol-2-ylsulfanylmethyl)-4-methoxy-phenyl]-ethanone

Database IDs

• MDL Number: MFCD02019058
• PubChem SID: 164287247
• PubChem CID: 596170

CALCULATED PROPERTIES

• Acid pKa: 16.24715
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4465947
• LogD (pH = 7.4): 4.44661
• Log P: 4.4466105
• Molar Refractivity: 90.8887 cm^3
• Polarizability: 36.385315 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.46

Product Information

• Purity: 95%