[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C20H19ClFN3O2S2 — CID 23101909

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 23101909) has the molecular formula C20H19ClFN3O2S2 and a molecular weight of 451.98 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

• Compound Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 23101909
• Molecular Formula: C20H19ClFN3O2S2
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.06
• IUPAC Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: O=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C20H19ClFN3O2S2/c21-15-7-14(4-5-16(15)22)23-18(26)11-29-20(28)24-8-12-6-13(10-24)17-2-1-3-19(27)25(17)9-12/h1-5,7,12-13H,6,8-11H2,(H,23,26)
• InChIKey: DZVLIFAQQFTQTI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 23101909) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is DZVLIFAQQFTQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S2/c21-15-7-14(4-5-16(15)22)23-18(26)11-29-20(28)24-8-12-6-13(10-24)17-2-1-3-19(27)25(17)9-12/h1-5,7,12-13H,6,8-11H2,(H,23,26).

What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 451.98 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 23101909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).