2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate

C20H25BrF2N8O6S — CID 155520612

About 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate

2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate (PubChem CID 155520612) has the molecular formula C20H25BrF2N8O6S and a molecular weight of 623.44 g/mol. Its IUPAC name is 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate
• PubChem CID: 155520612
• Molecular Formula: C20H25BrF2N8O6S
• Molecular Weight: 623.44 g/mol
• Exact Mass: 622.08
• IUPAC Name: 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate
• SMILES: O=C(OCCN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O)N1CC[C@H](F)C1
• InChI: InChI=1S/C20H25BrF2N8O6S/c21-15-11-14(1-2-16(15)23)25-19(26-33)17-18(28-37-27-17)24-4-6-30-7-8-31(38(30,34)35)9-10-36-20(32)29-5-3-13(22)12-29/h1-2,11,13,33H,3-10,12H2,(H,24,28)(H,25,26)/t13-/m0/s1
• InChIKey: BUBMLQFURBLGGI-ZDUSSCGKSA-N
• XLogP: 1.48
• TPSA: 165.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.44
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate?

The IUPAC name of 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate (CID 155520612) is 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate is O=C(OCCN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O)N1CC[C@H](F)C1.

What is the InChIKey of 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate?

The InChIKey is BUBMLQFURBLGGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25BrF2N8O6S/c21-15-11-14(1-2-16(15)23)25-19(26-33)17-18(28-37-27-17)24-4-6-30-7-8-31(38(30,34)35)9-10-36-20(32)29-5-3-13(22)12-29/h1-2,11,13,33H,3-10,12H2,(H,24,28)(H,25,26)/t13-/m0/s1.

What are the key properties of 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate?

2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 623.44 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 155520612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).