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

• ChemBase ID: 298715
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: Nc1ccc(cc1)c1sc(c(n1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)c1ccc(cc1)N
• InChI: InChI=1S/C18H16N2O2S/c1-2-22-18(21)16-15(12-6-4-3-5-7-12)20-17(23-16)13-8-10-14(19)11-9-13/h3-11H,2,19H2,1H3
• InChIKey: TVBIPAAHBCGKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20265272
• PubChem SID: 180684246
• PubChem CID: 73995819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.352775
• LogD (pH = 7.4): 4.3536716
• Log P: 4.353683
• Molar Refractivity: 102.3906 cm^3
• Polarizability: 36.768528 Å^3
• Polar Surface Area: 65.21 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%