methyl 3-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)-5-propanamidobenzoate

• ChemBase ID: 723281
• Molecular Formular: C17H19N3O4S2
• Molecular Mass: 393.48046
• Monoisotopic Mass: 393.0816981
• SMILES: c1(nc(sc1)SC)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)CC)c1
• Canonical SMILES: CCC(=O)Nc1cc(CNC(=O)c2csc(n2)SC)cc(c1)C(=O)OC
• InChI: InChI=1S/C17H19N3O4S2/c1-4-14(21)19-12-6-10(5-11(7-12)16(23)24-2)8-18-15(22)13-9-26-17(20-13)25-3/h5-7,9H,4,8H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: SXALMYUINJSAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)-5-propanamidobenzoate
• IUPAC Traditional name: methyl 3-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)-5-propanamidobenzoate
• Synonyms: methyl 3-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]-5-(propionylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.585223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0708687
• LogD (pH = 7.4): 3.0708685
• Log P: 3.0708687
• Molar Refractivity: 103.2295 cm^3
• Polarizability: 38.535843 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.21
• LOG S: -5.92
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 5