2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,4$l^{5}-[1,3$l^{5}]thiazolo[3,2-a][1$l^{5}]pyridin-4-ylium-3-olate

• ChemBase ID: 84221
• Molecular Formular: C14H10N2O2S2
• Molecular Mass: 302.3714
• Monoisotopic Mass: 302.01836957
• SMILES: [n+]12c(cccc1)sc(c2[O-])C(=O)CSc1ccccn1
• Canonical SMILES: O=C(c1sc2[n+](c1[O-])cccc2)CSc1ccccn1
• InChI: InChI=1S/C14H10N2O2S2/c17-10(9-19-11-5-1-3-7-15-11)13-14(18)16-8-4-2-6-12(16)20-13/h1-8H,9H2
• InChIKey: OIFJZPPNSHCZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,4$l^{5}-[1,3$l^{5}]thiazolo[3,2-a][1$l^{5}]pyridin-4-ylium-3-olate
• IUPAC Traditional name: 2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,4$l^{5}-[1,3$l^{5}]thiazolo[3,2-a][1$l^{5}]pyridin-4-ylium-3-olate
• Synonyms: 2-[2-(2-pyridylthio)acetyl]pyrido[2,1-b][1,3]thiazol-4-ium-3-olate

Database IDs

• MDL Number: MFCD00204818
• PubChem SID: 162071337
• PubChem CID: 54695895

CALCULATED PROPERTIES

• Acid pKa: 2.4008398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9359133
• LogD (pH = 7.4): 3.9391925
• Log P: 3.3537164
• Molar Refractivity: 91.0474 cm^3
• Polarizability: 30.321922 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true