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

• ChemBase ID: 253520
• Molecular Formular: C11H7ClN2OS2
• Molecular Mass: 282.76908
• Monoisotopic Mass: 281.96883253
• SMILES: c\1(=C(/C#N)\C(=O)CCl)/[nH]c(c2sccc2)cs1
• Canonical SMILES: N#C/C(=c\1/scc([nH]1)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/h1-3,6,14H,4H2/b11-7-
• InChIKey: LIKJNRFADINALT-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040559
• PubChem SID: 164309430
• PubChem CID: 16227871

CALCULATED PROPERTIES

• Acid pKa: 15.331693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4627542
• LogD (pH = 7.4): 2.4627542
• Log P: 2.4627542
• Molar Refractivity: 81.3382 cm^3
• Polarizability: 26.76243 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%