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

• ChemBase ID: 241535
• Molecular Formular: C12H9ClN2OS
• Molecular Mass: 264.73066
• Monoisotopic Mass: 264.0124116
• SMILES: c\1(=C(\C#N)/C(=O)CCl)/n(c2c(s1)cccc2)C
• Canonical SMILES: ClCC(=O)/C(=c\1/sc2c(n1C)cccc2)/C#N
• InChI: InChI=1S/C12H9ClN2OS/c1-15-9-4-2-3-5-11(9)17-12(15)8(7-14)10(16)6-13/h2-5H,6H2,1H3/b12-8+
• InChIKey: VERRKXDKAXNOQK-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273597
• PubChem SID: 164297445
• PubChem CID: 2110843

CALCULATED PROPERTIES

• Acid pKa: 15.385033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2741733
• LogD (pH = 7.4): 3.2741733
• Log P: 3.2741733
• Molar Refractivity: 80.776 cm^3
• Polarizability: 26.352386 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%