2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyano-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 235431
• Molecular Formular: C14H9N5OS
• Molecular Mass: 295.31916
• Monoisotopic Mass: 295.05278093
• SMILES: C\1(=C(/C(=O)Nc2nccs2)\C#N)/N=C(c2c1cccc2)N
• Canonical SMILES: N#C/C(=C\1/N=C(c2c1cccc2)N)/C(=O)Nc1nccs1
• InChI: InChI=1S/C14H9N5OS/c15-7-10(13(20)19-14-17-5-6-21-14)11-8-3-1-2-4-9(8)12(16)18-11/h1-6H,(H2,16,18)(H,17,19,20)/b11-10-
• InChIKey: WTLMVDSBXYNRDW-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3-amino-1H-isoindol-1-ylidene]-2-cyano-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(1Z)-3-aminoisoindol-1-ylidene]-2-cyano-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)-2-cyano-N-1,3-thiazol-2-ylacetamide

Database IDs

• MDL Number: MFCD06358048
• PubChem SID: 164291341
• PubChem CID: 2513453

CALCULATED PROPERTIES

• Acid pKa: 10.434886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43825114
• LogD (pH = 7.4): 0.9307585
• Log P: 1.1041652
• Molar Refractivity: 80.8578 cm^3
• Polarizability: 28.944788 Å^3
• Polar Surface Area: 104.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.755

Product Information

• Purity: 95%