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

• ChemBase ID: 115347
• Molecular Formular: C15H10BrNO3S2
• Molecular Mass: 396.2788
• Monoisotopic Mass: 394.92854719
• SMILES: n1c(scc1c1cc(Br)ccc1)SCc1oc(C(=O)O)cc1
• Canonical SMILES: Brc1cccc(c1)c1csc(n1)SCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H10BrNO3S2/c16-10-3-1-2-9(6-10)12-8-22-15(17-12)21-7-11-4-5-13(20-11)14(18)19/h1-6,8H,7H2,(H,18,19)
• InChIKey: GAQFXPOEVPGKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986475
• PubChem SID: 162100690
• PubChem CID: 33676973

CALCULATED PROPERTIES

• Acid pKa: 3.116258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.492208
• LogD (pH = 7.4): 1.3897089
• Log P: 4.8489523
• Molar Refractivity: 90.226 cm^3
• Polarizability: 35.585976 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.382

Product Information

• Purity: 95+%