5-(6-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 36044
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1c(cc2[nH]cc(c2c1)c1sc(nc1)N)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2c1cnc(s1)N
• InChI: InChI=1S/C12H11N3S/c1-7-2-3-8-9(5-14-10(8)4-7)11-6-15-12(13)16-11/h2-6,14H,1H3,(H2,13,15)
• InChIKey: ZXHGUUBXAHUBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(6-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 5-(6-Methyl-1H-indol-3-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12027465
• PubChem SID: 160999351
• PubChem CID: 25219851

CALCULATED PROPERTIES

• Acid pKa: 15.1249075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6850197
• LogD (pH = 7.4): 2.74268
• Log P: 2.7434776
• Molar Refractivity: 66.4881 cm^3
• Polarizability: 27.205664 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