N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide

C12H10F3N3O2S — CID 106922642

IUPACN'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILESCc1coc(Sc2ccc(/C(N)=N/O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2S/c1-6-5-20-11(17-6)21-7-2-3-8(10(16)18-19)9(4-7)12(13,14)15/h2-5,19H,1H3,(H2,16,18)
InChIKeyIFRQDDABQZEUEA-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.25
Rot. Bonds3

About N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 106922642) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID106922642
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC NameN'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILESCc1coc(Sc2ccc(/C(N)=N/O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2S/c1-6-5-20-11(17-6)21-7-2-3-8(10(16)18-19)9(4-7)12(13,14)15/h2-5,19H,1H3,(H2,16,18)
InChIKeyIFRQDDABQZEUEA-UHFFFAOYSA-N
XLogP3.25
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.25
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-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide (CID 106922642) is N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide is Cc1coc(Sc2ccc(/C(N)=N/O)c(C(F)(F)F)c2)n1.
What is the InChIKey of N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is IFRQDDABQZEUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-6-5-20-11(17-6)21-7-2-3-8(10(16)18-19)9(4-7)12(13,14)15/h2-5,19H,1H3,(H2,16,18).
What are the key properties of N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 317.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 106922642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).