3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide

C10H14F3N3O2S — CID 103370345

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide
SMILESCc1ncsc1CCOCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-6-8(19-5-15-6)2-3-18-4-7(9(14)16-17)10(11,12)13/h5,7,17H,2-4H2,1H3,(H2,14,16)
InChIKeyRMEIEHOJJAITHR-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.94
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide (PubChem CID 103370345) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide
PubChem CID103370345
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide
SMILESCc1ncsc1CCOCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-6-8(19-5-15-6)2-3-18-4-7(9(14)16-17)10(11,12)13/h5,7,17H,2-4H2,1H3,(H2,14,16)
InChIKeyRMEIEHOJJAITHR-UHFFFAOYSA-N
XLogP1.94
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide (CID 103370345) is 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide is Cc1ncsc1CCOCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
The InChIKey is RMEIEHOJJAITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6-8(19-5-15-6)2-3-18-4-7(9(14)16-17)10(11,12)13/h5,7,17H,2-4H2,1H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide has a molecular weight of 297.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide is sourced from PubChem (CID 103370345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).