bis(furan-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 114843
• Molecular Formular: C11H8N2O2S
• Molecular Mass: 232.25842
• Monoisotopic Mass: 232.03064851
• SMILES: c1(c(sc(n1)N)c1occc1)c1occc1
• Canonical SMILES: Nc1sc(c(n1)c1ccco1)c1ccco1
• InChI: InChI=1S/C11H8N2O2S/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)
• InChIKey: QEWXZBHBTDAGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(furan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: bis(furan-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4,5-Di-2-furyl-1,3-thiazol-2-amine; 4,5-Di-furan-2-yl-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD03957578
• PubChem SID: 162101077
• PubChem CID: 2428993

CALCULATED PROPERTIES

• Acid pKa: 16.022106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2844129
• LogD (pH = 7.4): 2.2848575
• Log P: 2.284863
• Molar Refractivity: 59.9064 cm^3
• Polarizability: 24.897604 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Partition Coefficient: 1.143
• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%; 95+%