6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide

C11H11N5O4S — CID 136914251

IUPAC6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCc1nc(Sc2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)oc1C
InChIInChI=1S/C11H11N5O4S/c1-5-6(2)20-11(13-5)21-8-4-3-7(16(18)19)9(14-8)10(12)15-17/h3-4,17H,1-2H3,(H2,12,15)
InChIKeyCGCDKWUTOZSOFA-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.84
Rot. Bonds4

About 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide

6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide (PubChem CID 136914251) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
PubChem CID136914251
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCc1nc(Sc2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)oc1C
InChIInChI=1S/C11H11N5O4S/c1-5-6(2)20-11(13-5)21-8-4-3-7(16(18)19)9(14-8)10(12)15-17/h3-4,17H,1-2H3,(H2,12,15)
InChIKeyCGCDKWUTOZSOFA-UHFFFAOYSA-N
XLogP1.84
TPSA140.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
CID 136967804
N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
CID 136890329
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 113228227
6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890230
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
N'-hydroxy-6-[(6-methyl-3-pyridinyl)oxy]-3-nitropyridine-2-carboximidamide
CID 136890293
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-5-nitropyridin-2-amine
CID 106928658
6-[cyclopropyl(ethyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768902
2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 133426823
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922673
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768970

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide (CID 136914251) is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide is Cc1nc(Sc2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)oc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The InChIKey is CGCDKWUTOZSOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-5-6(2)20-11(13-5)21-8-4-3-7(16(18)19)9(14-8)10(12)15-17/h3-4,17H,1-2H3,(H2,12,15).
What are the key properties of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide has a molecular weight of 309.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136914251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).