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

• ChemBase ID: 249844
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: C1(=O)Nc2c(C1C)cc(c1nc(sc1)N)cc2
• Canonical SMILES: O=C1Nc2c(C1C)cc(cc2)c1csc(n1)N
• InChI: InChI=1S/C12H11N3OS/c1-6-8-4-7(10-5-17-12(13)15-10)2-3-9(8)14-11(6)16/h2-6H,1H3,(H2,13,15)(H,14,16)
• InChIKey: PNFNFZMBTKZVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-1,3-thiazol-4-yl)-3-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-amino-1,3-thiazol-4-yl)-3-methyl-1,3-dihydroindol-2-one
• Synonyms: 5-(2-amino-1,3-thiazol-4-yl)-3-methyl-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD07324840
• PubChem SID: 164305754
• PubChem CID: 4962736

CALCULATED PROPERTIES

• Acid pKa: 12.964173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1467156
• LogD (pH = 7.4): 2.1620288
• Log P: 2.162229
• Molar Refractivity: 68.3057 cm^3
• Polarizability: 26.163286 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%