2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride

C6H6ClFN4O2S — CID 54133054

IUPAC2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride
SMILESNc1nc(C(F)CON=CC(=O)Cl)ns1
InChIInChI=1S/C6H6ClFN4O2S/c7-4(13)1-10-14-2-3(8)5-11-6(9)15-12-5/h1,3H,2H2,(H2,9,11,12)
InChIKeyNVSGPEXNDSMSTP-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.90
Rot. Bonds5

About 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride

2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride (PubChem CID 54133054) has the molecular formula C6H6ClFN4O2S and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride.

Molecular Properties

Compound Name2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride
PubChem CID54133054
Molecular FormulaC6H6ClFN4O2S
Molecular Weight252.66 g/mol
Exact Mass251.99
IUPAC Name2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride
SMILESNc1nc(C(F)CON=CC(=O)Cl)ns1
InChIInChI=1S/C6H6ClFN4O2S/c7-4(13)1-10-14-2-3(8)5-11-6(9)15-12-5/h1,3H,2H2,(H2,9,11,12)
InChIKeyNVSGPEXNDSMSTP-UHFFFAOYSA-N
XLogP0.90
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride?
The IUPAC name of 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride (CID 54133054) is 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride.
What is the SMILES notation for 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride?
The canonical SMILES for 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride is Nc1nc(C(F)CON=CC(=O)Cl)ns1.
What is the InChIKey of 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride?
The InChIKey is NVSGPEXNDSMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN4O2S/c7-4(13)1-10-14-2-3(8)5-11-6(9)15-12-5/h1,3H,2H2,(H2,9,11,12).
What are the key properties of 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride?
2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride has a molecular weight of 252.66 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-fluoroethoxy]iminoacetyl chloride is sourced from PubChem (CID 54133054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).