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

• ChemBase ID: 36616
• Molecular Formular: C17H14N2O3S2
• Molecular Mass: 358.43466
• Monoisotopic Mass: 358.04458432
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(Oc2ccccc2)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CC1SC(=NC1=O)S
• InChI: InChI=1S/C17H14N2O3S2/c20-15(10-14-16(21)19-17(23)24-14)18-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,20)(H,19,21,23)
• InChIKey: QJYADVFUVMKMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027891
• PubChem SID: 160999923
• PubChem CID: 25220299

CALCULATED PROPERTIES

• Acid pKa: 5.8989987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.331252
• LogD (pH = 7.4): 2.4647782
• Log P: 3.4647923
• Molar Refractivity: 97.0357 cm^3
• Polarizability: 37.320683 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false