4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H14FN7O3S — CID 137293537

IUPAC4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESC[S@](=O)(/C=C/Nc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO)=NC#N
InChIInChI=1S/C15H14FN7O3S/c1-27(25,19-8-17)5-4-18-14-13(22-26-23-14)15(21-24)20-12-6-9-2-3-10(16)7-11(9)12/h2-5,7,12,24H,6H2,1H3,(H,18,23)(H,20,21)/b5-4+/t12-,27-/m0/s1
InChIKeyHNZUOQKJZVBCEA-RXYRHBJMSA-N
MW391.39 g/mol
LogP1.69
Rot. Bonds5

About 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137293537) has the molecular formula C15H14FN7O3S and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137293537
Molecular FormulaC15H14FN7O3S
Molecular Weight391.39 g/mol
Exact Mass391.09
IUPAC Name4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESC[S@](=O)(/C=C/Nc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO)=NC#N
InChIInChI=1S/C15H14FN7O3S/c1-27(25,19-8-17)5-4-18-14-13(22-26-23-14)15(21-24)20-12-6-9-2-3-10(16)7-11(9)12/h2-5,7,12,24H,6H2,1H3,(H,18,23)(H,20,21)/b5-4+/t12-,27-/m0/s1
InChIKeyHNZUOQKJZVBCEA-RXYRHBJMSA-N
XLogP1.69
TPSA148.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137293537) is 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is C[S@](=O)(/C=C/Nc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO)=NC#N.
What is the InChIKey of 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HNZUOQKJZVBCEA-RXYRHBJMSA-N. The full InChI is InChI=1S/C15H14FN7O3S/c1-27(25,19-8-17)5-4-18-14-13(22-26-23-14)15(21-24)20-12-6-9-2-3-10(16)7-11(9)12/h2-5,7,12,24H,6H2,1H3,(H,18,23)(H,20,21)/b5-4+/t12-,27-/m0/s1.
What are the key properties of 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 391.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137293537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).