2-{[(Z)-1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl}acetic acid

• ChemBase ID: 248883
• Molecular Formular: C15H11NO3S2
• Molecular Mass: 317.38274
• Monoisotopic Mass: 317.01803522
• SMILES: c1(nc2c(s1)cccc2)/C(=C/c1occc1)/SCC(=O)O
• Canonical SMILES: OC(=O)CS/C(=C\c1ccco1)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NO3S2/c17-14(18)9-20-13(8-10-4-3-7-19-10)15-16-11-5-1-2-6-12(11)21-15/h1-8H,9H2,(H,17,18)/b13-8-
• InChIKey: CCDXXSIRYJZFTM-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(Z)-1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(Z)-1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl}acetic acid
• Synonyms: {[1-(1,3-benzothiazol-2-yl)-2-(2-furyl)vinyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06655590
• PubChem SID: 164304793
• PubChem CID: 6235475

CALCULATED PROPERTIES

• Acid pKa: 4.078017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7667868
• LogD (pH = 7.4): 0.09011179
• Log P: 3.2047305
• Molar Refractivity: 83.3541 cm^3
• Polarizability: 32.95334 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%