3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264813
• Molecular Formular: C13H10N2O3S2
• Molecular Mass: 306.3601
• Monoisotopic Mass: 306.01328419
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H10N2O3S2/c1-7-14-15-13(20-7)19-6-9-8-4-2-3-5-10(8)18-11(9)12(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: BTAWZOYWKHBKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• Synonyms: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD14705643
• PubChem SID: 164320723
• PubChem CID: 45391330

CALCULATED PROPERTIES

• Acid pKa: 3.0704243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1426572
• LogD (pH = 7.4): -0.92447066
• Log P: 2.5412264
• Molar Refractivity: 78.6987 cm^3
• Polarizability: 30.269785 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%