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

• ChemBase ID: 229322
• Molecular Formular: C13H8Cl2N2OS
• Molecular Mass: 311.18642
• Monoisotopic Mass: 309.97343925
• SMILES: c\1(=C(\C#N)/C(=O)CCl)/[nH]c(cs1)c1ccc(cc1)Cl
• Canonical SMILES: N#C/C(=c/1\scc([nH]1)c1ccc(cc1)Cl)/C(=O)CCl
• InChI: InChI=1S/C13H8Cl2N2OS/c14-5-12(18)10(6-16)13-17-11(7-19-13)8-1-3-9(15)4-2-8/h1-4,7,17H,5H2/b13-10+
• InChIKey: YZCXIYAHZLLOAP-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06254580
• PubChem SID: 164285232
• PubChem CID: 5941213

CALCULATED PROPERTIES

• Acid pKa: 15.285367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1539176
• LogD (pH = 7.4): 3.1539176
• Log P: 3.1539176
• Molar Refractivity: 89.2531 cm^3
• Polarizability: 29.947227 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%