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

• ChemBase ID: 788754
• Molecular Formular: C13H10N6OS3
• Molecular Mass: 362.4531
• Monoisotopic Mass: 362.00782197
• SMILES: s1c(nnc1NC(=O)NCc1nc2n(c1)ccs2)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C13H10N6OS3/c20-11(14-6-8-7-19-3-5-22-13(19)15-8)16-12-18-17-10(23-12)9-2-1-4-21-9/h1-5,7H,6H2,(H2,14,16,18,20)
• InChIKey: OQUHEBMCRZYGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.276052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9782481
• LogD (pH = 7.4): 1.9875752
• Log P: 1.988251
• Molar Refractivity: 112.8352 cm^3
• Polarizability: 33.61695 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.79
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4