2-{3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole

• ChemBase ID: 716845
• Molecular Formular: C15H13N5S2
• Molecular Mass: 327.42722
• Monoisotopic Mass: 327.06123744
• SMILES: c1(nnn(c1)CCCc1nc2c(s1)cccc2)c1nccs1
• Canonical SMILES: C(Cc1nc2c(s1)cccc2)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C15H13N5S2/c1-2-5-13-11(4-1)17-14(22-13)6-3-8-20-10-12(18-19-20)15-16-7-9-21-15/h1-2,4-5,7,9-10H,3,6,8H2
• InChIKey: ZYHMDPUIUZSDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{3-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole
• Synonyms: 2-{3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5522707
• LogD (pH = 7.4): 3.5531714
• Log P: 3.5531828
• Molar Refractivity: 107.7211 cm^3
• Polarizability: 34.584118 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -4.45
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5