2-{1-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 693424
• Molecular Formular: C14H15N5S2
• Molecular Mass: 317.4324
• Monoisotopic Mass: 317.07688751
• SMILES: c1(nc2c(s1)CCCC2)C(n1nnc(c1)c1nccs1)C
• Canonical SMILES: CC(n1nnc(c1)c1nccs1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H15N5S2/c1-9(13-16-10-4-2-3-5-12(10)21-13)19-8-11(17-18-19)14-15-6-7-20-14/h6-9H,2-5H2,1H3
• InChIKey: ZEPAIOHLBUIBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-{1-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5722525
• LogD (pH = 7.4): 3.5734346
• Log P: 3.5734496
• Molar Refractivity: 103.8948 cm^3
• Polarizability: 31.822836 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -4.67
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3