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

C8H9F2N3OS — CID 156525616

IUPAC(2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1cnc(CC)s1
InChIInChI=1S/C8H9F2N3OS/c1-2-5-13-3-4(15-5)7(11)14-8(12)6(9)10/h3,6,11-12H,2H2,1H3/b11-7-,12-8+
InChIKeyVABISOJOGLOBNX-NTLHZVPKSA-N
MW233.24 g/mol
LogP2.29
Rot. Bonds3

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

(2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate (PubChem CID 156525616) has the molecular formula C8H9F2N3OS and a molecular weight of 233.24 g/mol. Its IUPAC name is (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate.

Molecular Properties

Compound Name(2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate
PubChem CID156525616
Molecular FormulaC8H9F2N3OS
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name(2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1cnc(CC)s1
InChIInChI=1S/C8H9F2N3OS/c1-2-5-13-3-4(15-5)7(11)14-8(12)6(9)10/h3,6,11-12H,2H2,1H3/b11-7-,12-8+
InChIKeyVABISOJOGLOBNX-NTLHZVPKSA-N
XLogP2.29
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.29
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-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
The IUPAC name of (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate (CID 156525616) is (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate.
What is the SMILES notation for (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
The canonical SMILES for (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate is [H]/N=C(\O/C(=N/[H])C(F)F)c1cnc(CC)s1.
What is the InChIKey of (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
The InChIKey is VABISOJOGLOBNX-NTLHZVPKSA-N. The full InChI is InChI=1S/C8H9F2N3OS/c1-2-5-13-3-4(15-5)7(11)14-8(12)6(9)10/h3,6,11-12H,2H2,1H3/b11-7-,12-8+.
What are the key properties of (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate?
(2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate has a molecular weight of 233.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethanimidoyl) 2-ethyl-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 156525616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).