4-chloro-3-oxo-2-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]butanenitrile

• ChemBase ID: 246134
• Molecular Formular: C11H7ClN2OS2
• Molecular Mass: 282.76908
• Monoisotopic Mass: 281.96883253
• SMILES: n1c(C(C#N)C(=O)CCl)scc1c1sccc1
• Canonical SMILES: N#CC(c1scc(n1)c1cccs1)C(=O)CCl
• InChI: InChI=1S/C11H7ClN2OS2/c12-4-9(15)7(5-13)11-14-8(6-17-11)10-2-1-3-16-10/h1-3,6-7H,4H2
• InChIKey: CPMRGZMLKDGEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-oxo-2-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]butanenitrile
• IUPAC Traditional name: 4-chloro-3-oxo-2-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]butanenitrile
• Synonyms: 4-chloro-3-oxo-2-(4-thien-2-yl-1,3-thiazol-2-yl)butanenitrile

Database IDs

• MDL Number: MFCD06660792
• PubChem SID: 164302044
• PubChem CID: 4961906

CALCULATED PROPERTIES

• Acid pKa: 5.930327
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9801831
• LogD (pH = 7.4): 1.6447197
• Log P: 3.1171527
• Molar Refractivity: 67.2806 cm^3
• Polarizability: 26.88843 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%