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

• ChemBase ID: 36043
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1ccc2[nH]cc(c2c1)c1sc(nc1)N
• Canonical SMILES: Nc1ncc(s1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H9N3S/c12-11-14-6-10(15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)
• InChIKey: LNABUUAHFCFGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01328343
• PubChem SID: 160999350
• PubChem CID: 25219850

CALCULATED PROPERTIES

• Acid pKa: 14.930328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1718051
• LogD (pH = 7.4): 2.2292616
• Log P: 2.230056
• Molar Refractivity: 61.4469 cm^3
• Polarizability: 25.4416 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