3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase ID: 594475
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2sc(nc2C)CC)c(cc1)C)N
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-4-14-18-10(3)13(23-14)8-17-15(20)19-12-7-11(24(16,21)22)6-5-9(12)2/h5-7H,4,8H2,1-3H3,(H2,16,21,22)(H2,17,19,20)
• InChIKey: RDAQDRRZSUXQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• Synonyms: 3-[({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315739
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6899549
• LogD (pH = 7.4): 1.6907322
• Log P: 1.6912149
• Molar Refractivity: 94.9577 cm^3
• Polarizability: 36.20145 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.82
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 5