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

• ChemBase ID: 244994
• Molecular Formular: C14H11NO3S2
• Molecular Mass: 305.37204
• Monoisotopic Mass: 305.01803522
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)SCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H11NO3S2/c1-8-6-19-14(15-8)20-7-10-9-4-2-3-5-11(9)18-12(10)13(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: ZUIWWPHNRQACTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06385036
• PubChem SID: 164300904
• PubChem CID: 2608768

CALCULATED PROPERTIES

• Acid pKa: 3.0814803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0348488
• LogD (pH = 7.4): -0.032392487
• Log P: 3.2812753
• Molar Refractivity: 78.7267 cm^3
• Polarizability: 31.098465 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%