2-(1,3-benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 61305
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: c1(nc2c(s1)cccc2)CC(=O)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NO3S/c17-9-5-6-10(12(18)7-9)13(19)8-15-16-11-3-1-2-4-14(11)20-15/h1-7,17-18H,8H2
• InChIKey: CXIQQTIRADBDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethanone
• Synonyms: 2-(1,3-Benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)-ethanone

Database IDs

• MDL Number: MFCD00705849
• PubChem SID: 162027046
• PubChem CID: 727520

CALCULATED PROPERTIES

• Acid pKa: 7.861051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9239945
• LogD (pH = 7.4): 3.797759
• Log P: 3.9258733
• Molar Refractivity: 75.6924 cm^3
• Polarizability: 30.159409 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false