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

• ChemBase ID: 229216
• Molecular Formular: C11H10N2O3S2
• Molecular Mass: 282.3387
• Monoisotopic Mass: 282.01328419
• SMILES: N1(C(=S)SCC1=O)NC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NN1C(=S)SCC1=O
• InChI: InChI=1S/C11H10N2O3S2/c1-16-8-4-2-3-7(5-8)10(15)12-13-9(14)6-18-11(13)17/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: PGSYSHPANRPPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01918609
• PubChem SID: 164285126
• PubChem CID: 1537144

CALCULATED PROPERTIES

• Acid pKa: 13.139508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7191591
• LogD (pH = 7.4): 1.7191584
• Log P: 1.7191591
• Molar Refractivity: 73.5301 cm^3
• Polarizability: 28.250895 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.718

Product Information

• Purity: 95%