4-tert-butyl-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

• ChemBase ID: 229221
• Molecular Formular: C14H16N2O2S2
• Molecular Mass: 308.41904
• Monoisotopic Mass: 308.06531976
• SMILES: N1(C(=S)SCC1=O)NC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C1CSC(=S)N1NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H16N2O2S2/c1-14(2,3)10-6-4-9(5-7-10)12(18)15-16-11(17)8-20-13(16)19/h4-7H,8H2,1-3H3,(H,15,18)
• InChIKey: OOMMKGOHXSIYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
• IUPAC Traditional name: 4-tert-butyl-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
• Synonyms: 4-tert-Butyl-N-(4-oxo-2-thioxo-thiazolidin-3-yl)-benzamide

Database IDs

• MDL Number: MFCD01917790
• PubChem SID: 164285131
• PubChem CID: 2338838

CALCULATED PROPERTIES

• Acid pKa: 13.690403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4218867
• LogD (pH = 7.4): 3.4218864
• Log P: 3.4218867
• Molar Refractivity: 85.7328 cm^3
• Polarizability: 32.99047 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%