1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 660371
• Molecular Formular: C16H14N6OS2
• Molecular Mass: 370.45196
• Monoisotopic Mass: 370.0670511
• SMILES: c12n(cc(n1)CCNC(=O)Nc1sc(nn1)c1ccccc1)ccs2
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H14N6OS2/c23-14(17-7-6-12-10-22-8-9-24-16(22)18-12)19-15-21-20-13(25-15)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H2,17,19,21,23)
• InChIKey: VBTQSXROOMZEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-N'-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.321468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4287384
• LogD (pH = 7.4): 2.4473722
• Log P: 2.4481158
• Molar Refractivity: 120.6447 cm^3
• Polarizability: 36.68035 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.21
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 5