2-({[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyridine

• ChemBase ID: 86096
• Molecular Formular: C13H10N2S3
• Molecular Mass: 290.4269
• Monoisotopic Mass: 290.00061133
• SMILES: n1c(c2cscc2)scc1CSc1ncccc1
• Canonical SMILES: c1ccc(nc1)SCc1csc(n1)c1cscc1
• InChI: InChI=1S/C13H10N2S3/c1-2-5-14-12(3-1)17-8-11-9-18-13(15-11)10-4-6-16-7-10/h1-7,9H,8H2
• InChIKey: RCKZXEGDWLFZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyridine
• IUPAC Traditional name: 2-({[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyridine
• Synonyms: 4-[(2-pyridylthio)methyl]-2-(3-thienyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00179877
• PubChem SID: 162073212
• PubChem CID: 2797576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9336836
• LogD (pH = 7.4): 3.936824
• Log P: 3.9368641
• Molar Refractivity: 88.6273 cm^3
• Polarizability: 30.637724 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true