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

• ChemBase ID: 715839
• Molecular Formular: C14H18N6O2S2
• Molecular Mass: 366.46172
• Monoisotopic Mass: 366.09326585
• SMILES: c12nc(cn1ccs2)C(NC(=O)Nc1sc(nn1)CCOCC)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NC(=O)Nc1nnc(s1)CCOCC
• InChI: InChI=1S/C14H18N6O2S2/c1-3-22-6-4-11-18-19-13(24-11)17-12(21)15-9(2)10-8-20-5-7-23-14(20)16-10/h5,7-9H,3-4,6H2,1-2H3,(H2,15,17,19,21)
• InChIKey: IMWSMTYXNIAZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.314393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2892457
• LogD (pH = 7.4): 1.2972492
• Log P: 1.2978609
• Molar Refractivity: 105.6797 cm^3
• Polarizability: 34.498726 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.63
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 7