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

C9H12FN3OS — CID 156525611

IUPAC2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(C)F)c1cnc(CC)s1
InChIInChI=1S/C9H12FN3OS/c1-3-7-13-4-6(15-7)9(12)14-8(11)5(2)10/h4-5,11-12H,3H2,1-2H3/b11-8+,12-9-
InChIKeyVZZMIINXLZOHKW-OJOCYUAFSA-N
MW229.28 g/mol
LogP2.38
Rot. Bonds3

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

2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate (PubChem CID 156525611) has the molecular formula C9H12FN3OS and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate.

Molecular Properties

Compound Name2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate
PubChem CID156525611
Molecular FormulaC9H12FN3OS
Molecular Weight229.28 g/mol
Exact Mass229.07
IUPAC Name2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(C)F)c1cnc(CC)s1
InChIInChI=1S/C9H12FN3OS/c1-3-7-13-4-6(15-7)9(12)14-8(11)5(2)10/h4-5,11-12H,3H2,1-2H3/b11-8+,12-9-
InChIKeyVZZMIINXLZOHKW-OJOCYUAFSA-N
XLogP2.38
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.38
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-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
The IUPAC name of 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate (CID 156525611) is 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate.
What is the SMILES notation for 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
The canonical SMILES for 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate is [H]/N=C(\O/C(=N/[H])C(C)F)c1cnc(CC)s1.
What is the InChIKey of 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
The InChIKey is VZZMIINXLZOHKW-OJOCYUAFSA-N. The full InChI is InChI=1S/C9H12FN3OS/c1-3-7-13-4-6(15-7)9(12)14-8(11)5(2)10/h4-5,11-12H,3H2,1-2H3/b11-8+,12-9-.
What are the key properties of 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate?
2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate has a molecular weight of 229.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropanimidoyl 2-ethyl-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 156525611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).