2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid

C6H6F2N4O3S — CID 54451404

IUPAC2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid
SMILESNc1nc(C(=NOCC(F)F)C(=O)O)ns1
InChIInChI=1S/C6H6F2N4O3S/c7-2(8)1-15-11-3(5(13)14)4-10-6(9)16-12-4/h2H,1H2,(H,13,14)(H2,9,10,12)
InChIKeyWVFVASUUNURWNZ-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.19
Rot. Bonds5

About 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid (PubChem CID 54451404) has the molecular formula C6H6F2N4O3S and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid.

Molecular Properties

Compound Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid
PubChem CID54451404
Molecular FormulaC6H6F2N4O3S
Molecular Weight252.20 g/mol
Exact Mass252.01
IUPAC Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid
SMILESNc1nc(C(=NOCC(F)F)C(=O)O)ns1
InChIInChI=1S/C6H6F2N4O3S/c7-2(8)1-15-11-3(5(13)14)4-10-6(9)16-12-4/h2H,1H2,(H,13,14)(H2,9,10,12)
InChIKeyWVFVASUUNURWNZ-UHFFFAOYSA-N
XLogP0.19
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
CID 54294179
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
CID 139612213
2-[[2-amino-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 54419439
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetic acid
CID 54111164
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid
CID 88765407
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139654942
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3,3-dimethylcyclobutyl)oxyiminoacetic acid
CID 10754504
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methylidenephosphanylmethylimino)acetate
CID 91610042

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid?
The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid (CID 54451404) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid.
What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid?
The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid is Nc1nc(C(=NOCC(F)F)C(=O)O)ns1.
What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid?
The InChIKey is WVFVASUUNURWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N4O3S/c7-2(8)1-15-11-3(5(13)14)4-10-6(9)16-12-4/h2H,1H2,(H,13,14)(H2,9,10,12).
What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid?
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid has a molecular weight of 252.20 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid is sourced from PubChem (CID 54451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).