1-[5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

• ChemBase ID: 250877
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: N1(c2c(cc(c3nc(sc3)N)cc2)CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)c1csc(n1)N
• InChI: InChI=1S/C13H13N3OS/c1-8(17)16-5-4-10-6-9(2-3-12(10)16)11-7-18-13(14)15-11/h2-3,6-7H,4-5H2,1H3,(H2,14,15)
• InChIKey: HEUCTJHQQBATLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
• Synonyms: 4-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD07690603
• PubChem SID: 164306787
• PubChem CID: 7064093

CALCULATED PROPERTIES

• Acid pKa: 16.704395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6465931
• LogD (pH = 7.4): 1.6619043
• Log P: 1.6621033
• Molar Refractivity: 71.4928 cm^3
• Polarizability: 28.004929 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%