2-(1H-indazol-6-yl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 43262
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: S1(=O)(=O)N(c2cc3[nH]ncc3cc2)CCC1
• Canonical SMILES: O=S1(=O)CCCN1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C10H11N3O2S/c14-16(15)5-1-4-13(16)9-3-2-8-7-11-12-10(8)6-9/h2-3,6-7H,1,4-5H2,(H,11,12)
• InChIKey: OTTOANJZYFHWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-6-yl)-1λ^6,2-thiazolidine-1,1-dione; 2-(1H-indazol-6-yl)-1$l^{6},2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(1H-indazol-6-yl)-1λ^6,2-thiazolidine-1,1-dione; 2-(1H-indazol-6-yl)-1$l^{6},2-thiazolidine-1,1-dione
• Synonyms: 2-(1H-Indazol-6-yl)tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione; 2-(1H-Indazol-6-yl)tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione; 6-(1,1-Dioxoisothiazolidin-2-yl)-1H-indazole

Database IDs

• CAS Number: 952183-42-5
• MDL Number: MFCD09607932
• PubChem SID: 162048025
• PubChem CID: 24213815

CALCULATED PROPERTIES

• Acid pKa: 13.695008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.066279046
• LogD (pH = 7.4): -0.066253595
• Log P: -0.06625305
• Molar Refractivity: 60.6732 cm^3
• Polarizability: 24.73745 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 202 °C; 201-202°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%