ethyl 3-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-2-cyanoprop-2-enoate

• ChemBase ID: 86639
• Molecular Formular: C11H8ClN3O2S
• Molecular Mass: 281.71812
• Monoisotopic Mass: 281.00257519
• SMILES: n1c2n(ccs2)c(c1Cl)/C=C(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/c1c(Cl)nc2n1ccs2)/C#N
• InChI: InChI=1S/C11H8ClN3O2S/c1-2-17-10(16)7(6-13)5-8-9(12)14-11-15(8)3-4-18-11/h3-5H,2H2,1H3
• InChIKey: ZFKFCPJDZOKTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl 3-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-2-cyanoprop-2-enoate
• Synonyms: ethyl 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoacrylate

Database IDs

• MDL Number: MFCD00204726
• PubChem SID: 162073755
• PubChem CID: 5712828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7721293
• LogD (pH = 7.4): 2.7721992
• Log P: 2.7722
• Molar Refractivity: 80.8292 cm^3
• Polarizability: 25.562798 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true