2-[4-phenyl-2-(phenylamino)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 233459
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: c1(c(nc(s1)Nc1ccccc1)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C17H14N2O2S/c20-15(21)11-14-16(12-7-3-1-4-8-12)19-17(22-14)18-13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)(H,20,21)
• InChIKey: PXJWQRNWNJPWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-phenyl-2-(phenylamino)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-phenyl-2-(phenylamino)-1,3-thiazol-5-yl]acetic acid
• Synonyms: (2-anilino-4-phenyl-1,3-thiazol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD03042582
• PubChem SID: 164289369
• PubChem CID: 950344

CALCULATED PROPERTIES

• Acid pKa: 4.7527676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7385626
• LogD (pH = 7.4): 1.962242
• Log P: 4.559478
• Molar Refractivity: 85.0818 cm^3
• Polarizability: 33.96691 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.082

Product Information

• Purity: 95%