(2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate

C8H8F3N3OS — CID 156526011

IUPAC(2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)(F)F)c1cnc(CC)s1
InChIInChI=1S/C8H8F3N3OS/c1-2-5-14-3-4(16-5)6(12)15-7(13)8(9,10)11/h3,12-13H,2H2,1H3/b12-6-,13-7+
InChIKeyGJFNMNVLZLWDLO-VOFKWTQNSA-N
MW251.23 g/mol
LogP2.59
Rot. Bonds2

About (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate

(2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate (PubChem CID 156526011) has the molecular formula C8H8F3N3OS and a molecular weight of 251.23 g/mol. Its IUPAC name is (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate.

Molecular Properties

Compound Name(2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate
PubChem CID156526011
Molecular FormulaC8H8F3N3OS
Molecular Weight251.23 g/mol
Exact Mass251.03
IUPAC Name(2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)(F)F)c1cnc(CC)s1
InChIInChI=1S/C8H8F3N3OS/c1-2-5-14-3-4(16-5)6(12)15-7(13)8(9,10)11/h3,12-13H,2H2,1H3/b12-6-,13-7+
InChIKeyGJFNMNVLZLWDLO-VOFKWTQNSA-N
XLogP2.59
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
The IUPAC name of (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate (CID 156526011) is (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate.
What is the SMILES notation for (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
The canonical SMILES for (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate is [H]/N=C(\O/C(=N/[H])C(F)(F)F)c1cnc(CC)s1.
What is the InChIKey of (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
The InChIKey is GJFNMNVLZLWDLO-VOFKWTQNSA-N. The full InChI is InChI=1S/C8H8F3N3OS/c1-2-5-14-3-4(16-5)6(12)15-7(13)8(9,10)11/h3,12-13H,2H2,1H3/b12-6-,13-7+.
What are the key properties of (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
(2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate has a molecular weight of 251.23 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 156526011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).