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

• ChemBase ID: 115349
• Molecular Formular: C15H10ClNO3S2
• Molecular Mass: 351.8278
• Monoisotopic Mass: 350.97906287
• SMILES: n1c(scc1c1ccc(cc1)Cl)SCc1oc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)SCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H10ClNO3S2/c16-10-3-1-9(2-4-10)12-8-22-15(17-12)21-7-11-5-6-13(20-11)14(18)19/h1-6,8H,7H2,(H,18,19)
• InChIKey: UKRLPEZBJHQEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986477
• PubChem SID: 162099968
• PubChem CID: 33676978

CALCULATED PROPERTIES

• Acid pKa: 3.1162686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3275003
• LogD (pH = 7.4): 1.225001
• Log P: 4.6842446
• Molar Refractivity: 87.408 cm^3
• Polarizability: 34.662056 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.139

Product Information

• Purity: 95+%