ethyl 2-[(2E)-2-(ethylimino)-3-(2,4,6-trimethylphenyl)-2,3-dihydro-1,3-thiazol-4-yl]acetate

• ChemBase ID: 232343
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: n1(c(CC(=O)OCC)cs/c/1=N/CC)c1c(cc(cc1C)C)C
• Canonical SMILES: CCOC(=O)Cc1cs/c(=N/CC)/n1c1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H24N2O2S/c1-6-19-18-20(15(11-23-18)10-16(21)22-7-2)17-13(4)8-12(3)9-14(17)5/h8-9,11H,6-7,10H2,1-5H3/b19-18+
• InChIKey: PBQKRDSCYLQWHW-VHEBQXMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-2-(ethylimino)-3-(2,4,6-trimethylphenyl)-2,3-dihydro-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2E)-2-(ethylimino)-3-(2,4,6-trimethylphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: [2-Ethylimino-3-(2,4,6-trimethyl-phenyl)-2,3-dihydro-thiazol-4-yl]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD04610235
• PubChem SID: 164288253
• PubChem CID: 2451307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8782337
• LogD (pH = 7.4): 4.578356
• Log P: 4.6015496
• Molar Refractivity: 98.9229 cm^3
• Polarizability: 36.93675 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.506

Product Information

• Purity: 95%