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

• ChemBase ID: 17407
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)c1nc(sc1)N
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)c1csc(n1)N
• InChI: InChI=1S/C12H11N3OS/c1-16-7-2-3-10-8(4-7)9(5-14-10)11-6-17-12(13)15-11/h2-6,14H,1H3,(H2,13,15)
• InChIKey: DSMFLFNPUPWNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Methoxy-1H-indol-3-yl)-thiazol-2-ylamine; 4-(5-methoxy-1H-indol-3-yl)thiazol-2-amine

Database IDs

• MDL Number: MFCD02235330
• PubChem SID: 160980714
• PubChem CID: 919182

CALCULATED PROPERTIES

• Acid pKa: 14.820394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4483275
• LogD (pH = 7.4): 2.4613602
• Log P: 2.461529
• Molar Refractivity: 67.754 cm^3
• Polarizability: 27.91913 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false