tert-butyl N-[(1,3-thiazol-2-yl)sulfamoyl]carbamate

• ChemBase ID: 44505
• Molecular Formular: C8H13N3O4S2
• Molecular Mass: 279.33652
• Monoisotopic Mass: 279.03474791
• SMILES: S(=O)(=O)(NC(=O)OC(C)(C)C)Nc1nccs1
• Canonical SMILES: O=C(OC(C)(C)C)NS(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C8H13N3O4S2/c1-8(2,3)15-7(12)11-17(13,14)10-6-9-4-5-16-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
• InChIKey: LYETXMBDTWTZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1,3-thiazol-2-yl)sulfamoyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1,3-thiazol-2-yl)sulfamoyl]carbamate
• Synonyms: tert-Butyl 2,2-dioxo-3-(1,3-thiazol-2-yl)diazathiane-1-carboxylate; 2,2-Dioxo-3-(1,3-thiazol-2-yl)diazathiane, N1-BOC protected; tert-Butyl 2,2-dioxo-3-(1,3-thiazol-2-yl)-2lambda~6~-diazathiane-1-carboxylate

Database IDs

• MDL Number: MFCD09865022
• PubChem SID: 162049268
• PubChem CID: 42544312

CALCULATED PROPERTIES

• Acid pKa: 2.9102986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.044967946
• LogD (pH = 7.4): -0.15627019
• Log P: 0.3761795
• Molar Refractivity: 61.1927 cm^3
• Polarizability: 24.78037 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

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

Product Information

• Purity: >95%