(2Z)-4-(chloromethyl)-N-(4-fluorophenyl)-3-(oxolan-2-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 249293
• Molecular Formular: C15H16ClFN2OS
• Molecular Mass: 326.8167432
• Monoisotopic Mass: 326.06559004
• SMILES: c\1(=N\c2ccc(F)cc2)/n(c(cs1)CCl)CC1OCCC1
• Canonical SMILES: ClCc1cs/c(=N\c2ccc(cc2)F)/n1CC1CCCO1
• InChI: InChI=1S/C15H16ClFN2OS/c16-8-13-10-21-15(18-12-5-3-11(17)4-6-12)19(13)9-14-2-1-7-20-14/h3-6,10,14H,1-2,7-9H2/b18-15-
• InChIKey: NOUFGXVQCWTQNK-SDXDJHTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(chloromethyl)-N-(4-fluorophenyl)-3-(oxolan-2-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (2Z)-4-(chloromethyl)-N-(4-fluorophenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
• Synonyms: N-[4-(chloromethyl)-3-(tetrahydrofuran-2-ylmethyl)-1,3-thiazol-2(3H)-ylidene]-N-(4-fluorophenyl)amine

Database IDs

• MDL Number: MFCD06655684
• PubChem SID: 164305203
• PubChem CID: 4962257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.867578
• LogD (pH = 7.4): 3.871835
• Log P: 3.8718896
• Molar Refractivity: 87.8567 cm^3
• Polarizability: 32.34786 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.89

Product Information

• Purity: 95%