3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 680507
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)NCCc1nc(sc1)CSC)c2
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C16H18N4O2S2/c1-23-9-15-18-12(8-24-15)4-5-17-16(22)19-11-2-3-13-10(6-11)7-14(21)20-13/h2-3,6,8H,4-5,7,9H2,1H3,(H,20,21)(H2,17,19,22)
• InChIKey: GODGUDOYFIOSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.018779
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6381816
• LogD (pH = 7.4): 1.6382787
• Log P: 1.638281
• Molar Refractivity: 98.9404 cm^3
• Polarizability: 36.4921 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.36
• LOG S: -3.0
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6