N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 282997
• Molecular Formular: C15H15N3O2S2
• Molecular Mass: 333.4285
• Monoisotopic Mass: 333.06056874
• SMILES: c1(nc(sc1)COc1ccc(cc1)C)C(=O)NC1=NCCS1
• Canonical SMILES: Cc1ccc(cc1)OCc1scc(n1)C(=O)NC1=NCCS1
• InChI: InChI=1S/C15H15N3O2S2/c1-10-2-4-11(5-3-10)20-8-13-17-12(9-22-13)14(19)18-15-16-6-7-21-15/h2-5,9H,6-8H2,1H3,(H,16,18,19)
• InChIKey: DTLZSVDOXWDLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-methylphenoxymethyl)-1,3-thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD11773935
• PubChem SID: 180668528
• PubChem CID: 27023612

CALCULATED PROPERTIES

• Acid pKa: 11.322546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1600678
• LogD (pH = 7.4): 3.1891448
• Log P: 3.189575
• Molar Refractivity: 88.09 cm^3
• Polarizability: 33.48066 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%