2-cyano-2-{3-ethyl-4-oxo-5-[(phenylamino)methylidene]-1,3-thiazolidin-2-ylidene}acetic acid

• ChemBase ID: 795995
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: C(=c1sc(=CNc2ccccc2)c(=O)n1CC)(C(=O)O)C#N
• Canonical SMILES: CCn1c(=C(C(=O)O)C#N)sc(=CNc2ccccc2)c1=O
• InChI: InChI=1S/C15H13N3O3S/c1-2-18-13(19)12(9-17-10-6-4-3-5-7-10)22-14(18)11(8-16)15(20)21/h3-7,9,17H,2H2,1H3,(H,20,21)
• InChIKey: SWLRONFWCBZUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-{3-ethyl-4-oxo-5-[(phenylamino)methylidene]-1,3-thiazolidin-2-ylidene}acetic acid
• IUPAC Traditional name: 2-cyano-2-{3-ethyl-4-oxo-5-[(phenylamino)methylidene]-1,3-thiazolidin-2-ylidene}acetic acid
• Synonyms: Cyano-(3-ethyl-4-oxo-5-phenylaminomethylene-thiazolidin-2-ylidene)-acetic acid

Database IDs

• CAS Number: 623550-69-6

CALCULATED PROPERTIES

• Acid pKa: 2.385578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2479961
• LogD (pH = 7.4): -1.7900314
• Log P: 1.7254504
• Molar Refractivity: 95.5954 cm^3
• Polarizability: 31.527838 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%