4-phenyl-2-[1-(prop-2-en-1-yl)-1H-imidazol-2-yl]-1,3-thiazole

• ChemBase ID: 632522
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: c1(nc(cs1)c1ccccc1)c1n(ccn1)CC=C
• Canonical SMILES: C=CCn1ccnc1c1scc(n1)c1ccccc1
• InChI: InChI=1S/C15H13N3S/c1-2-9-18-10-8-16-14(18)15-17-13(11-19-15)12-6-4-3-5-7-12/h2-8,10-11H,1,9H2
• InChIKey: FHULSQICODBWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-[1-(prop-2-en-1-yl)-1H-imidazol-2-yl]-1,3-thiazole
• IUPAC Traditional name: 4-phenyl-2-[1-(prop-2-en-1-yl)imidazol-2-yl]-1,3-thiazole
• Synonyms: 2-(1-allyl-1H-imidazol-2-yl)-4-phenyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8660007
• LogD (pH = 7.4): 3.903383
• Log P: 3.9038854
• Molar Refractivity: 98.1118 cm^3
• Polarizability: 30.785963 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.57
• LOG S: -4.2
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4