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

C12H11F2N3O2S — CID 106922657

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(Sc2c(F)cc(C(N)=NO)cc2F)oc1C
InChIInChI=1S/C12H11F2N3O2S/c1-5-6(2)19-12(16-5)20-10-8(13)3-7(4-9(10)14)11(15)17-18/h3-4,18H,1-2H3,(H2,15,17)
InChIKeyXFUNNHNXLPDFEF-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.82
Rot. Bonds3

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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 106922657) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID106922657
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(Sc2c(F)cc(C(N)=NO)cc2F)oc1C
InChIInChI=1S/C12H11F2N3O2S/c1-5-6(2)19-12(16-5)20-10-8(13)3-7(4-9(10)14)11(15)17-18/h3-4,18H,1-2H3,(H2,15,17)
InChIKeyXFUNNHNXLPDFEF-UHFFFAOYSA-N
XLogP2.82
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
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 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide (CID 106922657) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide is Cc1nc(Sc2c(F)cc(C(N)=NO)cc2F)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is XFUNNHNXLPDFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-5-6(2)19-12(16-5)20-10-8(13)3-7(4-9(10)14)11(15)17-18/h3-4,18H,1-2H3,(H2,15,17).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 299.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106922657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).