ethyl 4-[2-(6-chloro-1,3-benzothiazol-2-yl)hydrazin-1-ylidene]-2-oxopentanoate

• ChemBase ID: 86177
• Molecular Formular: C14H14ClN3O3S
• Molecular Mass: 339.79726
• Monoisotopic Mass: 339.04444
• SMILES: n1c(sc2cc(ccc12)Cl)N/N=C(/CC(=O)C(=O)OCC)\C
• Canonical SMILES: CCOC(=O)C(=O)C/C(=N/Nc1nc2c(s1)cc(cc2)Cl)/C
• InChI: InChI=1S/C14H14ClN3O3S/c1-3-21-13(20)11(19)6-8(2)17-18-14-16-10-5-4-9(15)7-12(10)22-14/h4-5,7H,3,6H2,1-2H3,(H,16,18)
• InChIKey: BVXCNBFUJATBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(6-chloro-1,3-benzothiazol-2-yl)hydrazin-1-ylidene]-2-oxopentanoate
• IUPAC Traditional name: ethyl 4-[2-(6-chloro-1,3-benzothiazol-2-yl)hydrazin-1-ylidene]-2-oxopentanoate
• Synonyms: ethyl 4-[2-(6-chloro-1,3-benzothiazol-2-yl)hydrazono]-2-oxopentanoate

Database IDs

• MDL Number: MFCD01567111
• PubChem SID: 162073293
• PubChem CID: 9582940

CALCULATED PROPERTIES

• Acid pKa: 9.977066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.490763
• LogD (pH = 7.4): 4.5187426
• Log P: 4.5671487
• Molar Refractivity: 84.4891 cm^3
• Polarizability: 33.147087 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true