ethyl 2-[(2E)-3-benzyl-2-[(2-methoxyphenyl)imino]-3,6-dihydro-2H-1,3,4-thiadiazin-5-yl]acetate

• ChemBase ID: 232041
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: C\1(=N/c2c(OC)cccc2)/N(N=C(CC(=O)OCC)CS1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CC1=NN(/C(=N\c2ccccc2OC)/SC1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3S/c1-3-27-20(25)13-17-15-28-21(22-18-11-7-8-12-19(18)26-2)24(23-17)14-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3/b22-21+
• InChIKey: XVGAFSFCYPYVMA-QURGRASLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-3-benzyl-2-[(2-methoxyphenyl)imino]-3,6-dihydro-2H-1,3,4-thiadiazin-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2E)-3-benzyl-2-[(2-methoxyphenyl)imino]-6H-1,3,4-thiadiazin-5-yl]acetate
• Synonyms: [3-Benzyl-2-(2-methoxy-phenylimino)-3,6-dihydro-2H-[1,3,4]thiadiazin-5-yl]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD03988193
• PubChem SID: 164287951
• PubChem CID: 3845546

CALCULATED PROPERTIES

• Acid pKa: 16.934366
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.539768
• LogD (pH = 7.4): 4.5405645
• Log P: 4.5405746
• Molar Refractivity: 113.2055 cm^3
• Polarizability: 42.87017 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.232

Product Information

• Purity: 95%