(4E)-4-(1,3-benzothiazol-2-yl)-5-(furan-2-yl)pent-4-enoic acid

• ChemBase ID: 249267
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: c1(nc2c(s1)cccc2)/C(=C/c1occc1)/CCC(=O)O
• Canonical SMILES: OC(=O)CC/C(=C\c1ccco1)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H13NO3S/c18-15(19)8-7-11(10-12-4-3-9-20-12)16-17-13-5-1-2-6-14(13)21-16/h1-6,9-10H,7-8H2,(H,18,19)/b11-10+
• InChIKey: FTNZCNLGUCNOKN-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(1,3-benzothiazol-2-yl)-5-(furan-2-yl)pent-4-enoic acid
• IUPAC Traditional name: (4E)-4-(1,3-benzothiazol-2-yl)-5-(furan-2-yl)pent-4-enoic acid
• Synonyms: (4E)-4-(1,3-benzothiazol-2-yl)-5-(2-furyl)pent-4-enoic acid

Database IDs

• MDL Number: MFCD06655656
• PubChem SID: 164305177
• PubChem CID: 6532930

CALCULATED PROPERTIES

• Acid pKa: 4.395643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6195788
• LogD (pH = 7.4): 0.86478907
• Log P: 3.7593944
• Molar Refractivity: 79.601 cm^3
• Polarizability: 31.706026 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%