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

• ChemBase ID: 223695
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: C1(C2C(=O)N=C(S2)N)(C(=O)Nc2c1cccc2)O
• Canonical SMILES: NC1=NC(=O)C(S1)C1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H9N3O3S/c12-10-14-8(15)7(18-10)11(17)5-3-1-2-4-6(5)13-9(11)16/h1-4,7,17H,(H,13,16)(H2,12,14,15)
• InChIKey: VDRMAROPOXATEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279605
• PubChem CID: 17176675

CALCULATED PROPERTIES

• Acid pKa: -1.9123752
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3249555
• LogD (pH = 7.4): -3.3261623
• Log P: -1.5835084
• Molar Refractivity: 66.1829 cm^3
• Polarizability: 25.00274 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds