methyl 3-(2-methoxybenzamido)-5-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)benzoate

• ChemBase ID: 336463
• Molecular Formular: C23H23N3O5S2
• Molecular Mass: 485.57582
• Monoisotopic Mass: 485.10791285
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CSc2scc(n2)C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H23N3O5S2/c1-14-12-32-23(25-14)33-13-20(27)24-11-15-8-16(22(29)31-3)10-17(9-15)26-21(28)18-6-4-5-7-19(18)30-2/h4-10,12H,11,13H2,1-3H3,(H,24,27)(H,26,28)
• InChIKey: LHFBFYSYHYQXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxybenzamido)-5-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-(2-methoxybenzamido)-5-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)benzoate
• Synonyms: methyl 3-[(2-methoxybenzoyl)amino]-5-[({[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.142329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3213823
• LogD (pH = 7.4): 3.3214145
• Log P: 3.3214223
• Molar Refractivity: 129.6758 cm^3
• Polarizability: 48.869473 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.37
• LOG S: -6.37
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 8