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 3-methoxyazetidine-1-carboxylate

C20H26BrFN8O7S — CID 155560705

IUPAC2-[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 3-methoxyazetidine-1-carboxylate
SMILESCOC1CN(C(=O)OCCN2CCN(CCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)S2(=O)=O)C1
InChIInChI=1S/C20H26BrFN8O7S/c1-35-14-11-28(12-14)20(31)36-9-8-30-7-6-29(38(30,33)34)5-4-23-18-17(26-37-27-18)19(25-32)24-13-2-3-16(22)15(21)10-13/h2-3,10,14,32H,4-9,11-12H2,1H3,(H,23,27)(H,24,25)
InChIKeyVFPUEVSVIIDGJF-UHFFFAOYSA-N
MW621.45 g/mol
LogP0.77
Rot. Bonds10

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 3-methoxyazetidine-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 3-methoxyazetidine-1-carboxylate (PubChem CID 155560705) has the molecular formula C20H26BrFN8O7S and a molecular weight of 621.45 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 3-methoxyazetidine-1-carboxylate.

Molecular Properties

Compound Name2-[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 3-methoxyazetidine-1-carboxylate
PubChem CID155560705
Molecular FormulaC20H26BrFN8O7S
Molecular Weight621.45 g/mol
Exact Mass620.08
IUPAC Name2-[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 3-methoxyazetidine-1-carboxylate
SMILESCOC1CN(C(=O)OCCN2CCN(CCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)S2(=O)=O)C1
InChIInChI=1S/C20H26BrFN8O7S/c1-35-14-11-28(12-14)20(31)36-9-8-30-7-6-29(38(30,33)34)5-4-23-18-17(26-37-27-18)19(25-32)24-13-2-3-16(22)15(21)10-13/h2-3,10,14,32H,4-9,11-12H2,1H3,(H,23,27)(H,24,25)
InChIKeyVFPUEVSVIIDGJF-UHFFFAOYSA-N
XLogP0.77
TPSA174.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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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 3-methoxyazetidine-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 3-methoxyazetidine-1-carboxylate (CID 155560705) 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 3-methoxyazetidine-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 3-methoxyazetidine-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 3-methoxyazetidine-1-carboxylate is COC1CN(C(=O)OCCN2CCN(CCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)S2(=O)=O)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 3-methoxyazetidine-1-carboxylate?
The InChIKey is VFPUEVSVIIDGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN8O7S/c1-35-14-11-28(12-14)20(31)36-9-8-30-7-6-29(38(30,33)34)5-4-23-18-17(26-37-27-18)19(25-32)24-13-2-3-16(22)15(21)10-13/h2-3,10,14,32H,4-9,11-12H2,1H3,(H,23,27)(H,24,25).
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 3-methoxyazetidine-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 3-methoxyazetidine-1-carboxylate has a molecular weight of 621.45 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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 3-methoxyazetidine-1-carboxylate is sourced from PubChem (CID 155560705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).