ethyl 2-[(2E)-3-tert-butyl-2-{[2-chloro-5-(trifluoromethyl)phenyl]imino}-3,4-dihydro-2H-1,3,4-thiadiazin-5-yl]acetate

• ChemBase ID: 232215
• Molecular Formular: C18H21ClF3N3O2S
• Molecular Mass: 435.8914496
• Monoisotopic Mass: 435.09951027
• SMILES: c\1(=N/c2cc(C(F)(F)F)ccc2Cl)/n([nH]c(CC(=O)OCC)cs1)C(C)(C)C
• Canonical SMILES: CCOC(=O)Cc1cs/c(=N/c2cc(ccc2Cl)C(F)(F)F)/n([nH]1)C(C)(C)C
• InChI: InChI=1S/C18H21ClF3N3O2S/c1-5-27-15(26)9-12-10-28-16(25(24-12)17(2,3)4)23-14-8-11(18(20,21)22)6-7-13(14)19/h6-8,10,24H,5,9H2,1-4H3/b23-16+
• InChIKey: XYLHOJGYGPBDSJ-XQNSMLJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-3-tert-butyl-2-{[2-chloro-5-(trifluoromethyl)phenyl]imino}-3,4-dihydro-2H-1,3,4-thiadiazin-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2E)-3-tert-butyl-2-{[2-chloro-5-(trifluoromethyl)phenyl]imino}-4H-1,3,4-thiadiazin-5-yl]acetate
• Synonyms: [3-tert-Butyl-2-(2-chloro-5-trifluoromethyl-phenylimino)-3,4-dihydro-2H-[1,3,4]thiadiazin-5-yl]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD04606962
• PubChem SID: 164288125
• PubChem CID: 2442296

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.379922
• LogD (pH = 7.4): 4.5374227
• Log P: 4.5398507
• Molar Refractivity: 118.445 cm^3
• Polarizability: 39.513924 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.033

Product Information

• Purity: 95%