(2Z)-4-(chloromethyl)-N-(4-methoxyphenyl)-3-(1-phenylethyl)-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 230937
• Molecular Formular: C19H19ClN2OS
• Molecular Mass: 358.88496
• Monoisotopic Mass: 358.09066192
• SMILES: c\1(=N\c2ccc(cc2)OC)/n(c(cs1)CCl)C(c1ccccc1)C
• Canonical SMILES: ClCc1cs/c(=N\c2ccc(cc2)OC)/n1C(c1ccccc1)C
• InChI: InChI=1S/C19H19ClN2OS/c1-14(15-6-4-3-5-7-15)22-17(12-20)13-24-19(22)21-16-8-10-18(23-2)11-9-16/h3-11,13-14H,12H2,1-2H3/b21-19-
• InChIKey: LXLXMZJXZVEKJT-VZCXRCSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(chloromethyl)-N-(4-methoxyphenyl)-3-(1-phenylethyl)-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (2Z)-4-(chloromethyl)-N-(4-methoxyphenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine
• Synonyms: [4-Chloromethyl-3-(1-phenyl-ethyl)-3H-thiazol-2-ylidene]-(4-methoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD03951069
• PubChem SID: 164286847
• PubChem CID: 3734884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.278478
• LogD (pH = 7.4): 5.293777
• Log P: 5.2939754
• Molar Refractivity: 104.8802 cm^3
• Polarizability: 39.26263 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.521

Product Information

• Purity: 95%