4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 5465
• Molecular Formular: C20H15N3O2S
• Molecular Mass: 361.417
• Monoisotopic Mass: 361.08849774
• SMILES: O=Cc1scc(n1)c1cc2c(cc1)c(ccn2)Nc1c(C)ccc(c1)O
• Canonical SMILES: O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C
• InChI: InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
• InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

Database IDs

• PubChem SID: 160968893; 99444303
• PubChem CID: 23644582

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.041622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7268603
• LogD (pH = 7.4): 4.7138104
• Log P: 4.8512907
• Molar Refractivity: 101.5082 cm^3
• Polarizability: 40.693275 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.84
• LOG S: -5.32
• Solubility (Water): 1.73e-03 g/l

DETAILS

DrugBank - DB07832

Drug information: experimental