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

• ChemBase ID: 230935
• Molecular Formular: C18H17ClN2OS
• Molecular Mass: 344.85838
• Monoisotopic Mass: 344.07501185
• SMILES: c\1(=N\c2ccc(cc2)OC)/n(c(cs1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1cs/c(=N\c2ccc(cc2)OC)/n1Cc1ccccc1
• InChI: InChI=1S/C18H17ClN2OS/c1-22-17-9-7-15(8-10-17)20-18-21(16(11-19)13-23-18)12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/b20-18-
• InChIKey: CIUZMUDSHQDEPC-ZZEZOPTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-benzyl-4-(chloromethyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (2Z)-3-benzyl-4-(chloromethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
• Synonyms: (3-Benzyl-4-chloromethyl-3H-thiazol-2-ylidene)-(4-methoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD03951053
• PubChem SID: 164286845
• PubChem CID: 2375028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.861279
• LogD (pH = 7.4): 4.8771935
• Log P: 4.8774004
• Molar Refractivity: 100.4614 cm^3
• Polarizability: 37.42058 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.212

Product Information

• Purity: 95%