3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C13H14FN3O2S — CID 106922763

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(SCc2cc(F)cc(/C(N)=N/O)c2)oc1C
InChIInChI=1S/C13H14FN3O2S/c1-7-8(2)19-13(16-7)20-6-9-3-10(12(15)17-18)5-11(14)4-9/h3-5,18H,6H2,1-2H3,(H2,15,17)
InChIKeyKZLXHLWVYCAOOQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.82
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 106922763) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID106922763
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(SCc2cc(F)cc(/C(N)=N/O)c2)oc1C
InChIInChI=1S/C13H14FN3O2S/c1-7-8(2)19-13(16-7)20-6-9-3-10(12(15)17-18)5-11(14)4-9/h3-5,18H,6H2,1-2H3,(H2,15,17)
InChIKeyKZLXHLWVYCAOOQ-UHFFFAOYSA-N
XLogP2.82
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.82
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 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 106922763) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is Cc1nc(SCc2cc(F)cc(/C(N)=N/O)c2)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is KZLXHLWVYCAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7-8(2)19-13(16-7)20-6-9-3-10(12(15)17-18)5-11(14)4-9/h3-5,18H,6H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106922763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).