4-methyl-5-(piperazine-1-sulfonyl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 255856
• Molecular Formular: C8H13N3O3S2
• Molecular Mass: 263.33712
• Monoisotopic Mass: 263.03983329
• SMILES: c1(S(=O)(=O)N2CCNCC2)sc(=O)[nH]c1C
• Canonical SMILES: Cc1[nH]c(=O)sc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C8H13N3O3S2/c1-6-7(15-8(12)10-6)16(13,14)11-4-2-9-3-5-11/h9H,2-5H2,1H3,(H,10,12)
• InChIKey: GTIPEMJXYYUUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(piperazine-1-sulfonyl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-methyl-5-(piperazine-1-sulfonyl)-3H-1,3-thiazol-2-one
• Synonyms: 4-methyl-5-(piperazin-1-ylsulfonyl)-1,3-thiazol-2(3H)-one

Database IDs

• MDL Number: MFCD09040515
• PubChem SID: 164311766
• PubChem CID: 16227828

CALCULATED PROPERTIES

• Acid pKa: 10.181055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0598059
• LogD (pH = 7.4): -0.5973955
• Log P: -0.39821148
• Molar Refractivity: 62.0466 cm^3
• Polarizability: 25.042837 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): -0.2

Product Information

• Purity: 95%