7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one

• ChemBase ID: 256430
• Molecular Formular: C19H13NO4S
• Molecular Mass: 351.37582
• Monoisotopic Mass: 351.0565289
• SMILES: c1(c2nc(cs2)c2ccc(cc2)OC)c(=O)oc2c(c1)ccc(c2)O
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C19H13NO4S/c1-23-14-6-3-11(4-7-14)16-10-25-18(20-16)15-8-12-2-5-13(21)9-17(12)24-19(15)22/h2-10,21H,1H3
• InChIKey: JKMMPUXYPPUPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
• Synonyms: 7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one

Database IDs

• MDL Number: MFCD01553627
• PubChem SID: 164312340
• PubChem CID: 23794663

CALCULATED PROPERTIES

• Acid pKa: 7.730184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0570917
• LogD (pH = 7.4): 3.8943243
• Log P: 4.059624
• Molar Refractivity: 93.8946 cm^3
• Polarizability: 37.206024 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.392

Product Information

• Purity: 95%