N-(2-hydroxyethyl)-N'-(4-phenyl-1,3-thiazol-2-yl)ethanediamide

• ChemBase ID: 57793
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(nc(cs1)c1ccccc1)NC(=O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C(=O)Nc1scc(n1)c1ccccc1
• InChI: InChI=1S/C13H13N3O3S/c17-7-6-14-11(18)12(19)16-13-15-10(8-20-13)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H,14,18)(H,15,16,19)
• InChIKey: ZNZLLDOCNIOHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N'-(4-phenyl-1,3-thiazol-2-yl)ethanediamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N'-(4-phenyl-1,3-thiazol-2-yl)ethanediamide
• Synonyms: N-(2-Hydroxyethyl)-N'-(4-phenyl-1,3-thiazol-2-yl)-ethanediamide

Database IDs

• MDL Number: MFCD01542901
• PubChem SID: 162062556
• PubChem CID: 1974105

CALCULATED PROPERTIES

• Acid pKa: 9.922571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2732846
• LogD (pH = 7.4): 1.2720643
• Log P: 1.2733003
• Molar Refractivity: 75.173 cm^3
• Polarizability: 29.479633 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false