N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

C11H8F3N3O2S — CID 106922601

IUPACN'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2ncco2)cc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)8-5-6(20-10-16-3-4-19-10)1-2-7(8)9(15)17-18/h1-5,18H,(H2,15,17)
InChIKeyVBAWHGKMGCCCKM-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.94
Rot. Bonds3

About N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 106922601) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID106922601
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC NameN'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2ncco2)cc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)8-5-6(20-10-16-3-4-19-10)1-2-7(8)9(15)17-18/h1-5,18H,(H2,15,17)
InChIKeyVBAWHGKMGCCCKM-UHFFFAOYSA-N
XLogP2.94
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (CID 106922601) is N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is N/C(=N/O)c1ccc(Sc2ncco2)cc1C(F)(F)F.
What is the InChIKey of N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is VBAWHGKMGCCCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)8-5-6(20-10-16-3-4-19-10)1-2-7(8)9(15)17-18/h1-5,18H,(H2,15,17).
What are the key properties of N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 303.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 106922601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).