4-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 59002
• Molecular Formular: C11H8FN3S
• Molecular Mass: 233.2647232
• Monoisotopic Mass: 233.04229649
• SMILES: c1(ccc2[nH]cc(c2c1)c1nc(sc1)N)F
• Canonical SMILES: Fc1ccc2c(c1)c(c[nH]2)c1csc(n1)N
• InChI: InChI=1S/C11H8FN3S/c12-6-1-2-9-7(3-6)8(4-14-9)10-5-16-11(13)15-10/h1-5,14H,(H2,13,15)
• InChIKey: MCCHXHLIHNCROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Fluoro-1H-indol-3-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06613456
• PubChem SID: 162063765
• PubChem CID: 1975198

CALCULATED PROPERTIES

• Acid pKa: 14.604805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7487502
• LogD (pH = 7.4): 2.761734
• Log P: 2.7619023
• Molar Refractivity: 61.5072 cm^3
• Polarizability: 25.03441 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false