2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 233401
• Molecular Formular: C18H14N4O2S3
• Molecular Mass: 414.52436
• Monoisotopic Mass: 414.02788871
• SMILES: n1(c(nnc1CSc1nc2c(s1)cccc2)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H14N4O2S3/c23-16(24)11-25-17-21-20-15(22(17)12-6-2-1-3-7-12)10-26-18-19-13-8-4-5-9-14(13)27-18/h1-9H,10-11H2,(H,23,24)
• InChIKey: KQXGIPUHEMMTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: ({5-[(1,3-benzothiazol-2-ylthio)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

Database IDs

• MDL Number: MFCD03959825
• PubChem SID: 164289311
• PubChem CID: 2372853

CALCULATED PROPERTIES

• Acid pKa: 3.8762784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1999671
• LogD (pH = 7.4): 0.5367795
• Log P: 3.8327
• Molar Refractivity: 120.0771 cm^3
• Polarizability: 43.606438 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.327

Product Information

• Purity: 95%