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

• ChemBase ID: 115351
• Molecular Formular: C16H13NO4S2
• Molecular Mass: 347.40872
• Monoisotopic Mass: 347.0285999
• SMILES: n1c(scc1c1cc(OC)ccc1)SCc1oc(C(=O)O)cc1
• Canonical SMILES: COc1cccc(c1)c1csc(n1)SCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C16H13NO4S2/c1-20-11-4-2-3-10(7-11)13-9-23-16(17-13)22-8-12-5-6-14(21-12)15(18)19/h2-7,9H,8H2,1H3,(H,18,19)
• InChIKey: NYTDUCCYYJHCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986480
• PubChem SID: 162100241
• PubChem CID: 33676985

CALCULATED PROPERTIES

• Acid pKa: 3.1162462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5657841
• LogD (pH = 7.4): 0.463285
• Log P: 3.9225285
• Molar Refractivity: 89.0664 cm^3
• Polarizability: 35.297268 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.54

Product Information

• Purity: 95+%