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

• ChemBase ID: 117373
• Molecular Formular: C12H10BrNO2S2
• Molecular Mass: 344.2473
• Monoisotopic Mass: 342.93363257
• SMILES: n1c(scc1CC(=O)O)SCc1ccc(Br)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)SCc1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO2S2/c13-9-3-1-8(2-4-9)6-17-12-14-10(7-18-12)5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: HGDLXIGUFACJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986886
• PubChem SID: 162102118
• PubChem CID: 25766028

CALCULATED PROPERTIES

• Acid pKa: 3.7773585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6291904
• LogD (pH = 7.4): 1.082975
• Log P: 4.357552
• Molar Refractivity: 76.7188 cm^3
• Polarizability: 29.708042 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.743

Product Information

• Purity: 95+%