4-chloro-2-[(2Z)-5-chloro-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-oxobutanenitrile

• ChemBase ID: 254587
• Molecular Formular: C11H6Cl2N2OS
• Molecular Mass: 285.14914
• Monoisotopic Mass: 283.95778918
• SMILES: c\1(=C(/C#N)\C(=O)CCl)/[nH]c2c(s1)ccc(c2)Cl
• Canonical SMILES: N#C/C(=c\1/sc2c([nH]1)cc(cc2)Cl)/C(=O)CCl
• InChI: InChI=1S/C11H6Cl2N2OS/c12-4-9(16)7(5-14)11-15-8-3-6(13)1-2-10(8)17-11/h1-3,15H,4H2/b11-7-
• InChIKey: PQBKALYCVNUCLA-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2Z)-5-chloro-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-oxobutanenitrile
• IUPAC Traditional name: 4-chloro-2-[(2Z)-5-chloro-3H-1,3-benzothiazol-2-ylidene]-3-oxobutanenitrile
• Synonyms: 4-chloro-2-(5-chloro-1,3-benzothiazol-2(3H)-ylidene)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD09863316
• PubChem SID: 164310497
• PubChem CID: 25504145

CALCULATED PROPERTIES

• Acid pKa: 10.973835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2429507
• LogD (pH = 7.4): 3.242842
• Log P: 3.242952
• Molar Refractivity: 81.346 cm^3
• Polarizability: 26.443699 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%