[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate

C19H22F4N2O5S2 — CID 76550590

About [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate

[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate (PubChem CID 76550590) has the molecular formula C19H22F4N2O5S2 and a molecular weight of 498.52 g/mol. Its IUPAC name is [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 76550590
• Molecular Formula: C19H22F4N2O5S2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.09
• IUPAC Name: [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)NC1=NC2(c3ccc(F)c(OS(=O)(=O)C(F)(F)F)c3)CCCC2CS1
• InChI: InChI=1S/C19H22F4N2O5S2/c1-17(2,3)29-16(26)24-15-25-18(8-4-5-12(18)10-31-15)11-6-7-13(20)14(9-11)30-32(27,28)19(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,24,25,26)
• InChIKey: BCRJDAKAMLQLLI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 94.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate (CID 76550590) is [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1=NC2(c3ccc(F)c(OS(=O)(=O)C(F)(F)F)c3)CCCC2CS1.

What is the InChIKey of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate?

The InChIKey is BCRJDAKAMLQLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N2O5S2/c1-17(2,3)29-16(26)24-15-25-18(8-4-5-12(18)10-31-15)11-6-7-13(20)14(9-11)30-32(27,28)19(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,24,25,26).

What are the key properties of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate?

[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 498.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 76550590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).