3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 243944
• Molecular Formular: C13H11NO3S2
• Molecular Mass: 293.36134
• Monoisotopic Mass: 293.01803522
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSC1=NCCS1
• Canonical SMILES: OC(=O)c1oc2c(c1CSC1=NCCS1)cccc2
• InChI: InChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)
• InChIKey: MUTTZZSYBHMTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl]-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD04612978
• PubChem SID: 164299854
• PubChem CID: 2461595

CALCULATED PROPERTIES

• Acid pKa: 2.7908483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8118428
• LogD (pH = 7.4): -0.25153658
• Log P: 2.2179942
• Molar Refractivity: 77.4524 cm^3
• Polarizability: 30.588667 Å^3
• Polar Surface Area: 62.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%