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

• ChemBase ID: 689460
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: n1c(csc1CSC)CNC(=O)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C16H17N3O2S2/c1-22-9-15-18-12(8-23-15)7-17-16(21)19-11-3-4-13-10(6-11)2-5-14(13)20/h3-4,6,8H,2,5,7,9H2,1H3,(H2,17,19,21)
• InChIKey: KEQLJRPDBQRGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.932003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1657243
• LogD (pH = 7.4): 2.1657722
• Log P: 2.165774
• Molar Refractivity: 94.3818 cm^3
• Polarizability: 35.332417 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.07
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5