(2Z)-4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 230864
• Molecular Formular: C14H16Cl2N2OS
• Molecular Mass: 331.26064
• Monoisotopic Mass: 330.0360395
• SMILES: c\1(=N\c2cc(Cl)ccc2)/n(c(cs1)CCl)CCCOC
• Canonical SMILES: COCCCn1c(CCl)cs/c/1=N\c1cccc(c1)Cl
• InChI: InChI=1S/C14H16Cl2N2OS/c1-19-7-3-6-18-13(9-15)10-20-14(18)17-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9H2,1H3/b17-14-
• InChIKey: VGWKYSJIBOLPFG-VKAVYKQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950787
• PubChem SID: 164286774
• PubChem CID: 2396465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.925833
• LogD (pH = 7.4): 3.927605
• Log P: 3.9276276
• Molar Refractivity: 90.0993 cm^3
• Polarizability: 33.425854 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.089

Product Information

• Purity: 95%