ethyl 2-(3-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 298996
• Molecular Formular: C18H15NO3S
• Molecular Mass: 325.3816
• Monoisotopic Mass: 325.07726435
• SMILES: Oc1cc(ccc1)c1sc(c(n1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)c1cccc(c1)O
• InChI: InChI=1S/C18H15NO3S/c1-2-22-18(21)16-15(12-7-4-3-5-8-12)19-17(23-16)13-9-6-10-14(20)11-13/h3-11,20H,2H2,1H3
• InChIKey: ZMYKMUQGUIPLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-(3-Hydroxyphenyl)-4-phenylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(3-hydroxyphenyl)-4-phenylthiazole-5-carboxylate; 2-(3-羟基苯基)-4-苯基噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD20265384
• PubChem SID: 180684527
• PubChem CID: 73996053

CALCULATED PROPERTIES

• Acid pKa: 9.461986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.878996
• LogD (pH = 7.4): 4.875318
• Log P: 4.8790436
• Molar Refractivity: 99.6711 cm^3
• Polarizability: 36.228573 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%