2-{2-[(pyridin-3-ylmethyl)sulfanyl]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 117375
• Molecular Formular: C11H10N2O2S2
• Molecular Mass: 266.3393
• Monoisotopic Mass: 266.01836957
• SMILES: n1c(scc1CC(=O)O)SCc1cnccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)SCc1cccnc1
• InChI: InChI=1S/C11H10N2O2S2/c14-10(15)4-9-7-17-11(13-9)16-6-8-2-1-3-12-5-8/h1-3,5,7H,4,6H2,(H,14,15)
• InChIKey: VETTWUAXWBOKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(pyridin-3-ylmethyl)sulfanyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(pyridin-3-ylmethyl)sulfanyl]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(pyridin-3-ylmethyl)thio]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD11986890
• PubChem SID: 162102135
• PubChem CID: 33679425

CALCULATED PROPERTIES

• Acid pKa: 3.5829804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70719266
• LogD (pH = 7.4): -0.8331997
• Log P: 1.3662642
• Molar Refractivity: 66.9391 cm^3
• Polarizability: 25.961882 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.712

Product Information

• Purity: 95+%