ethyl [(5-nitro-1,3-thiazol-2-yl)carbamoyl]formate

• ChemBase ID: 118434
• Molecular Formular: C7H7N3O5S
• Molecular Mass: 245.21258
• Monoisotopic Mass: 245.01064134
• SMILES: c1(sc(NC(=O)C(=O)OCC)nc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(s1)NC(=O)C(=O)OCC
• InChI: InChI=1S/C7H7N3O5S/c1-2-15-6(12)5(11)9-7-8-3-4(16-7)10(13)14/h3H,2H2,1H3,(H,8,9,11)
• InChIKey: QSWNJRYMPUDHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(5-nitro-1,3-thiazol-2-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(5-nitro-1,3-thiazol-2-yl)carbamoyl]formate
• Synonyms: ethyl [(5-nitro-1,3-thiazol-2-yl)amino](oxo)acetate

Database IDs

• MDL Number: MFCD00186394
• PubChem SID: 162098591
• PubChem CID: 2836428

CALCULATED PROPERTIES

• Acid pKa: 9.603688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3555762
• LogD (pH = 7.4): 1.3530354
• Log P: 1.3556086
• Molar Refractivity: 53.3999 cm^3
• Polarizability: 19.767807 Å^3
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%