(2E)-N-(butan-2-yl)-4-(4-chlorophenyl)-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 231810
• Molecular Formular: C13H15ClN2S
• Molecular Mass: 266.7896
• Monoisotopic Mass: 266.06444717
• SMILES: c\1(=N/C(CC)C)/[nH]c(cs1)c1ccc(cc1)Cl
• Canonical SMILES: CCC(/N=c\1/scc([nH]1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H15ClN2S/c1-3-9(2)15-13-16-12(8-17-13)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3,(H,15,16)
• InChIKey: VVUCXSBESVXTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(butan-2-yl)-4-(4-chlorophenyl)-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (2E)-4-(4-chlorophenyl)-N-(sec-butyl)-3H-1,3-thiazol-2-imine
• Synonyms: sec-Butyl-[4-(4-chloro-phenyl)-3H-thiazol-2-ylidene]-amine

Database IDs

• MDL Number: MFCD03982019
• PubChem SID: 164287720
• PubChem CID: 4834621

CALCULATED PROPERTIES

• Acid pKa: 10.260824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8873453
• LogD (pH = 7.4): 3.8596342
• Log P: 3.9113016
• Molar Refractivity: 76.0646 cm^3
• Polarizability: 29.129034 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%