N-(4-butoxyphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36617
• Molecular Formular: C15H18N2O3S2
• Molecular Mass: 338.44502
• Monoisotopic Mass: 338.07588445
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(cc1)OCCCC)S
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C15H18N2O3S2/c1-2-3-8-20-11-6-4-10(5-7-11)16-13(18)9-12-14(19)17-15(21)22-12/h4-7,12H,2-3,8-9H2,1H3,(H,16,18)(H,17,19,21)
• InChIKey: ZORGTFRIXXRZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(4-Butoxyphenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027892
• PubChem SID: 160999924
• PubChem CID: 25220300

CALCULATED PROPERTIES

• Acid pKa: 5.9129276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0007374
• LogD (pH = 7.4): 2.134572
• Log P: 3.1307328
• Molar Refractivity: 91.1317 cm^3
• Polarizability: 35.048374 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false