[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C21H19F4N3O2S2 — CID 99128962

About [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99128962) has the molecular formula C21H19F4N3O2S2 and a molecular weight of 485.53 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 99128962
• Molecular Formula: C21H19F4N3O2S2
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.09
• IUPAC Name: [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C21H19F4N3O2S2/c1-10(20(30)26-19-17(24)13(22)6-14(23)18(19)25)32-21(31)27-7-11-5-12(9-27)15-3-2-4-16(29)28(15)8-11/h2-4,6,10-12H,5,7-9H2,1H3,(H,26,30)/t10-,11+,12+/m1/s1
• InChIKey: NAYFUMDMDRRTOG-WOPDTQHZSA-N
• XLogP: 3.87
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99128962) is [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is NAYFUMDMDRRTOG-WOPDTQHZSA-N. The full InChI is InChI=1S/C21H19F4N3O2S2/c1-10(20(30)26-19-17(24)13(22)6-14(23)18(19)25)32-21(31)27-7-11-5-12(9-27)15-3-2-4-16(29)28(15)8-11/h2-4,6,10-12H,5,7-9H2,1H3,(H,26,30)/t10-,11+,12+/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 485.53 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99128962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).