5-(5-methyl-4-nitrothiophen-2-yl)-2H-1,3,4-oxathiazol-2-one

• ChemBase ID: 154817
• Molecular Formular: C7H4N2O4S2
• Molecular Mass: 244.24766
• Monoisotopic Mass: 243.96124862
• SMILES: Cc1c(cc(s1)c1nsc(=O)o1)[N+](=O)[O-]
• Canonical SMILES: O=c1snc(o1)c1sc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H4N2O4S2/c1-3-4(9(11)12)2-5(14-3)6-8-15-7(10)13-6/h2H,1H3
• InChIKey: ILBBOKHACYTXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methyl-4-nitrothiophen-2-yl)-2H-1,3,4-oxathiazol-2-one
• IUPAC Traditional name: 5-(5-methyl-4-nitrothiophen-2-yl)-1,3,4-oxathiazol-2-one
• Synonyms: 5-(2-Methyl-3-nitrothiophen-2-yl)-1,3,4-oxathiazol-2-one; 5-(5-Methyl-4-nitro-2-thienyl)-1,3,4-oxathiazol-2-one; HT1171

Database IDs

• CAS Number: 192880-96-9
• MDL Number: MFCD01025641
• PubChem SID: 162248955
• PubChem CID: 7012853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3327925
• LogD (pH = 7.4): 3.3327925
• Log P: 3.3327925
• Molar Refractivity: 55.6507 cm^3
• Polarizability: 20.486378 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C7H4N2O4S2

DETAILS

Sigma Aldrich - H0167

Biochem/physiol Actions
Selective inhibitor of mycobacterial proteosomes; 1000-fold selective for mycobacterial proteosomes over human proteosomes.