ethyl 4-[methyl(2-phenyl-1,3-thiazol-4-yl)amino]benzoate

• ChemBase ID: 288768
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: O=C(OCC)c1ccc(N(C)c2csc(c3ccccc3)n2)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N(c1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H18N2O2S/c1-3-23-19(22)15-9-11-16(12-10-15)21(2)17-13-24-18(20-17)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3
• InChIKey: MGKYEWWFHSESJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[methyl(2-phenyl-1,3-thiazol-4-yl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[methyl(2-phenyl-1,3-thiazol-4-yl)amino]benzoate
• Synonyms: Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate

Database IDs

• CAS Number: 880090-88-0
• PubChem SID: 180674299
• PubChem CID: 11667240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2751465
• LogD (pH = 7.4): 5.275153
• Log P: 5.275153
• Molar Refractivity: 106.8383 cm^3
• Polarizability: 37.191326 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%