ethyl 2-(2-fluorophenyl)-7-oxo-7H-[1,2,4]triazolo[3,2-b][1,3]thiazine-5-carboxylate

• ChemBase ID: 234464
• Molecular Formular: C14H10FN3O3S
• Molecular Mass: 319.3109032
• Monoisotopic Mass: 319.04269042
• SMILES: n12c(nc(n1)c1c(F)cccc1)sc(cc2=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(=O)n2c(s1)nc(n2)c1ccccc1F
• InChI: InChI=1S/C14H10FN3O3S/c1-2-21-13(20)10-7-11(19)18-14(22-10)16-12(17-18)8-5-3-4-6-9(8)15/h3-7H,2H2,1H3
• InChIKey: HNVVSOPUTOTPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-fluorophenyl)-7-oxo-7H-[1,2,4]triazolo[3,2-b][1,3]thiazine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(2-fluorophenyl)-7-oxo-[1,2,4]triazolo[3,2-b][1,3]thiazine-5-carboxylate
• Synonyms: ethyl 2-(2-fluorophenyl)-7-oxo-7H-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate

Database IDs

• MDL Number: MFCD05270910
• PubChem SID: 164290374
• PubChem CID: 2104060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5326982
• LogD (pH = 7.4): 3.5326982
• Log P: 3.5326982
• Molar Refractivity: 91.3842 cm^3
• Polarizability: 30.277971 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%