2-chloro-1-[2-hydroxy-5-(1,3-thiazol-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 235941
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: c1(nccs1)Oc1cc(C(=O)CCl)c(cc1)O
• Canonical SMILES: ClCC(=O)c1cc(ccc1O)Oc1nccs1
• InChI: InChI=1S/C11H8ClNO3S/c12-6-10(15)8-5-7(1-2-9(8)14)16-11-13-3-4-17-11/h1-5,14H,6H2
• InChIKey: XXCRERQBDFPDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-hydroxy-5-(1,3-thiazol-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-hydroxy-5-(1,3-thiazol-2-yloxy)phenyl]ethanone
• Synonyms: 2-chloro-1-[2-hydroxy-5-(1,3-thiazol-2-yloxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD22196481
• PubChem SID: 164291851
• PubChem CID: 71755608

CALCULATED PROPERTIES

• Acid pKa: 10.085813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2579892
• LogD (pH = 7.4): 3.257114
• Log P: 3.2580018
• Molar Refractivity: 64.1174 cm^3
• Polarizability: 24.733192 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%