2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate

C9H11F2N3OS — CID 156525930

IUPAC2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(C)(F)F)c1cnc(CC)s1
InChIInChI=1S/C9H11F2N3OS/c1-3-6-14-4-5(16-6)7(12)15-8(13)9(2,10)11/h4,12-13H,3H2,1-2H3/b12-7-,13-8+
InChIKeyZGKPOEBWZCJHGE-HAKHBUOSSA-N
MW247.27 g/mol
LogP2.68
Rot. Bonds3

About 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate

2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate (PubChem CID 156525930) has the molecular formula C9H11F2N3OS and a molecular weight of 247.27 g/mol. Its IUPAC name is 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate.

Molecular Properties

Compound Name2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate
PubChem CID156525930
Molecular FormulaC9H11F2N3OS
Molecular Weight247.27 g/mol
Exact Mass247.06
IUPAC Name2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(C)(F)F)c1cnc(CC)s1
InChIInChI=1S/C9H11F2N3OS/c1-3-6-14-4-5(16-6)7(12)15-8(13)9(2,10)11/h4,12-13H,3H2,1-2H3/b12-7-,13-8+
InChIKeyZGKPOEBWZCJHGE-HAKHBUOSSA-N
XLogP2.68
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.68
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-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
The IUPAC name of 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate (CID 156525930) is 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate.
What is the SMILES notation for 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
The canonical SMILES for 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate is [H]/N=C(\O/C(=N/[H])C(C)(F)F)c1cnc(CC)s1.
What is the InChIKey of 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
The InChIKey is ZGKPOEBWZCJHGE-HAKHBUOSSA-N. The full InChI is InChI=1S/C9H11F2N3OS/c1-3-6-14-4-5(16-6)7(12)15-8(13)9(2,10)11/h4,12-13H,3H2,1-2H3/b12-7-,13-8+.
What are the key properties of 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate has a molecular weight of 247.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 156525930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).