4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol

• ChemBase ID: 113199
• Molecular Formular: C15H11NOS
• Molecular Mass: 253.31894
• Monoisotopic Mass: 253.05613498
• SMILES: n1c(sc2c1cccc2)/C=C/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NOS/c17-12-8-5-11(6-9-12)7-10-15-16-13-3-1-2-4-14(13)18-15/h1-10,17H/b10-7+
• InChIKey: WJUPCLKTBZSLIH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
• IUPAC Traditional name: 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
• Synonyms: 4-((E)-2-Benzothiazol-2-yl-vinyl)-phenol

Database IDs

• MDL Number: MFCD01540036
• PubChem SID: 162097979
• PubChem CID: 5708140

CALCULATED PROPERTIES

• Acid pKa: 9.453546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3748646
• LogD (pH = 7.4): 4.3713007
• Log P: 4.375103
• Molar Refractivity: 73.9665 cm^3
• Polarizability: 29.444908 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.989

Product Information

• Purity: 95+%