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

• ChemBase ID: 229360
• Molecular Formular: C11H7ClN2OS
• Molecular Mass: 250.70408
• Monoisotopic Mass: 249.99676153
• SMILES: c\1(=C(\C#N)/C(=O)CCl)/[nH]c2c(s1)cccc2
• Canonical SMILES: N#C/C(=c/1\sc2c([nH]1)cccc2)/C(=O)CCl
• InChI: InChI=1S/C11H7ClN2OS/c12-5-9(15)7(6-13)11-14-8-3-1-2-4-10(8)16-11/h1-4,14H,5H2/b11-7+
• InChIKey: BULWJBIPSLXWPH-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832012
• PubChem SID: 164285270
• PubChem CID: 5839858

CALCULATED PROPERTIES

• Acid pKa: 11.079912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6389062
• LogD (pH = 7.4): 2.6388211
• Log P: 2.6389074
• Molar Refractivity: 76.5412 cm^3
• Polarizability: 24.519482 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%