methyl 2-(diphenyl-1,3-thiazol-5-yl)acetate

• ChemBase ID: 297462
• Molecular Formular: C18H15NO2S
• Molecular Mass: 309.3822
• Monoisotopic Mass: 309.08234973
• SMILES: COC(=O)Cc1c(nc(s1)c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)Cc1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H15NO2S/c1-21-16(20)12-15-17(13-8-4-2-5-9-13)19-18(22-15)14-10-6-3-7-11-14/h2-11H,12H2,1H3
• InChIKey: CLEANVYWRNZNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(diphenyl-1,3-thiazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(diphenyl-1,3-thiazol-5-yl)acetate
• Synonyms: 2,4-Diphenyl-5-thiazoleacetic acid methyl ester; Methyl 2,4-diphenyl-5-thiazoleacetate; 2,4-二苯基5-基 噻唑乙酸甲酯

Database IDs

• CAS Number: 23821-92-3
• MDL Number: MFCD00663972
• PubChem SID: 180682993
• PubChem CID: 1476570

CALCULATED PROPERTIES

• Acid pKa: 19.450663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.60594
• LogD (pH = 7.4): 4.605966
• Log P: 4.605966
• Molar Refractivity: 96.993 cm^3
• Polarizability: 35.6451 Å^3
• Polar Surface Area: 39.19 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-P501A