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

• ChemBase ID: 36598
• Molecular Formular: C15H12N2O2S2
• Molecular Mass: 316.39798
• Monoisotopic Mass: 316.03401963
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc2c(cc1)cccc2)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H12N2O2S2/c18-13(8-12-14(19)17-15(20)21-12)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2,(H,16,18)(H,17,19,20)
• InChIKey: XJVASSFJUXUGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027873
• PubChem SID: 160999905
• PubChem CID: 25220281

CALCULATED PROPERTIES

• Acid pKa: 6.0314627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8510926
• LogD (pH = 7.4): 1.9939768
• Log P: 2.9539819
• Molar Refractivity: 87.2451 cm^3
• Polarizability: 34.48739 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false