ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 51899
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: c1(sc(c(n1)C)C(=O)OCC)N(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c1-3-23-18(22)17-14(2)20-19(24-17)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
• InChIKey: PLGWKBXYWOPZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD16890145
• PubChem SID: 162056662
• PubChem CID: 49757480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2619424
• LogD (pH = 7.4): 5.2619433
• Log P: 5.2619433
• Molar Refractivity: 95.0497 cm^3
• Polarizability: 36.45677 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%