5-{[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]methyl}furan-2-carboxylic acid

• ChemBase ID: 115352
• Molecular Formular: C15H11NO3S2
• Molecular Mass: 317.38274
• Monoisotopic Mass: 317.01803522
• SMILES: n1c(scc1c1ccccc1)SCc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1scc(n1)c1ccccc1
• InChI: InChI=1S/C15H11NO3S2/c17-14(18)13-7-6-11(19-13)8-20-15-16-12(9-21-15)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,18)
• InChIKey: KALRASIJYKQEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]methyl}furan-2-carboxylic acid
• Synonyms: 5-{[(4-phenyl-1,3-thiazol-2-yl)thio]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD11986481
• PubChem SID: 162101395
• PubChem CID: 33676987

CALCULATED PROPERTIES

• Acid pKa: 3.1162684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7234555
• LogD (pH = 7.4): 0.6209563
• Log P: 4.0801997
• Molar Refractivity: 82.6032 cm^3
• Polarizability: 32.762905 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.547

Product Information

• Purity: 95+%