N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H17FN6O3S — CID 154030848

IUPACN'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S1(=O)CC(CNc2nonc2/C(=N/C2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C15H17FN6O3S/c16-10-2-1-9-3-12(11(9)4-10)19-15(20-23)13-14(22-25-21-13)18-5-8-6-26(17,24)7-8/h1-2,4,8,12,17,23H,3,5-7H2,(H,18,22)(H,19,20)
InChIKeyIRQFTFFBXJCELU-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.32
Rot. Bonds5

About N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 154030848) has the molecular formula C15H17FN6O3S and a molecular weight of 380.41 g/mol. Its IUPAC name is N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID154030848
Molecular FormulaC15H17FN6O3S
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC NameN'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S1(=O)CC(CNc2nonc2/C(=N/C2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C15H17FN6O3S/c16-10-2-1-9-3-12(11(9)4-10)19-15(20-23)13-14(22-25-21-13)18-5-8-6-26(17,24)7-8/h1-2,4,8,12,17,23H,3,5-7H2,(H,18,22)(H,19,20)
InChIKeyIRQFTFFBXJCELU-UHFFFAOYSA-N
XLogP1.32
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 154030848) is N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S1(=O)CC(CNc2nonc2/C(=N/C2Cc3ccc(F)cc32)NO)C1.
What is the InChIKey of N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is IRQFTFFBXJCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3S/c16-10-2-1-9-3-12(11(9)4-10)19-15(20-23)13-14(22-25-21-13)18-5-8-6-26(17,24)7-8/h1-2,4,8,12,17,23H,3,5-7H2,(H,18,22)(H,19,20).
What are the key properties of N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 380.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 154030848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).