2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 51894
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: c1(sc(c(n1)C)C(=O)O)N(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1sc(nc1C)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2S/c1-12-15(16(20)21)22-17(18-12)19(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)
• InChIKey: ZYGLEMNSLODAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(Diphenylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16890148
• PubChem SID: 162056657
• PubChem CID: 12199102

CALCULATED PROPERTIES

• Acid pKa: 3.8649778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9195216
• LogD (pH = 7.4): 1.3277822
• Log P: 4.5592413
• Molar Refractivity: 85.532 cm^3
• Polarizability: 32.525013 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%