4-chloro-2-[(2E)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-oxopentanenitrile

• ChemBase ID: 234475
• Molecular Formular: C12H9ClN2OS
• Molecular Mass: 264.73066
• Monoisotopic Mass: 264.0124116
• SMILES: c\1(=C(/C(=O)C(Cl)C)\C#N)/[nH]c2c(s1)cccc2
• Canonical SMILES: N#C/C(=c/1\sc2c([nH]1)cccc2)/C(=O)C(Cl)C
• InChI: InChI=1S/C12H9ClN2OS/c1-7(13)11(16)8(6-14)12-15-9-4-2-3-5-10(9)17-12/h2-5,7,15H,1H3/b12-8+
• InChIKey: CFNIYGZAEPSDHL-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2E)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-oxopentanenitrile
• IUPAC Traditional name: 2-[(2E)-3H-1,3-benzothiazol-2-ylidene]-4-chloro-3-oxopentanenitrile
• Synonyms: (2E)-2-(1,3-benzothiazol-2(3H)-ylidene)-4-chloro-3-oxopentanenitrile

Database IDs

• MDL Number: MFCD06357385
• PubChem SID: 164290385
• PubChem CID: 16226689

CALCULATED PROPERTIES

• Acid pKa: 11.071623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2076707
• LogD (pH = 7.4): 3.207584
• Log P: 3.2076716
• Molar Refractivity: 81.0351 cm^3
• Polarizability: 26.353664 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%