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

• ChemBase ID: 232227
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: n1(c(CC(=O)OCC)cs/c/1=N\C)c1c(cc(cc1C)C)C
• Canonical SMILES: CCOC(=O)Cc1cs/c(=N\C)/n1c1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H22N2O2S/c1-6-21-15(20)9-14-10-22-17(18-5)19(14)16-12(3)7-11(2)8-13(16)4/h7-8,10H,6,9H2,1-5H3/b18-17-
• InChIKey: NMACAWILULBBDK-ZCXUNETKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654940
• PubChem SID: 164288137
• PubChem CID: 4520011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.370013
• LogD (pH = 7.4): 4.209794
• Log P: 4.244742
• Molar Refractivity: 94.1743 cm^3
• Polarizability: 35.094868 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.977

Product Information

• Purity: 95%