(2E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 245742
• Molecular Formular: C14H9NO3S
• Molecular Mass: 271.29116
• Monoisotopic Mass: 271.03031415
• SMILES: c1(nc2c(s1)cccc2)c1oc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H9NO3S/c16-13(17)8-6-9-5-7-11(18-9)14-15-10-3-1-2-4-12(10)19-14/h1-8H,(H,16,17)/b8-6+
• InChIKey: UZOULHXGHWZJSM-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-(1,3-benzothiazol-2-yl)-2-furyl]acrylic acid

Database IDs

• CAS Number: 64154-13-8
• MDL Number: MFCD06660756
• PubChem SID: 164301652
• PubChem CID: 6235458

CALCULATED PROPERTIES

• Acid pKa: 3.5922341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3765152
• LogD (pH = 7.4): -0.06509747
• Log P: 3.28133
• Molar Refractivity: 81.5006 cm^3
• Polarizability: 28.650574 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.66

Product Information

• Purity: 95%