2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate

C5H7FN4O4S — CID 131719032

IUPAC2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
SMILESNc1nc(C(=NOCF)C(=O)O)ns1.O
InChIInChI=1S/C5H5FN4O3S.H2O/c6-1-13-9-2(4(11)12)3-8-5(7)14-10-3;/h1H2,(H,11,12)(H2,7,8,10);1H2
InChIKeyLGBQQJBZPKBQHH-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.97
Rot. Bonds4

About 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate (PubChem CID 131719032) has the molecular formula C5H7FN4O4S and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate.

Molecular Properties

Compound Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
PubChem CID131719032
Molecular FormulaC5H7FN4O4S
Molecular Weight238.20 g/mol
Exact Mass238.02
IUPAC Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
SMILESNc1nc(C(=NOCF)C(=O)O)ns1.O
InChIInChI=1S/C5H5FN4O3S.H2O/c6-1-13-9-2(4(11)12)3-8-5(7)14-10-3;/h1H2,(H,11,12)(H2,7,8,10);1H2
InChIKeyLGBQQJBZPKBQHH-UHFFFAOYSA-N
XLogP-0.97
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.97
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-(2,2-difluoroethoxyimino)acetic acid
CID 54451404
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
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
(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
(6R)-3-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172916740
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetic acid
CID 13069144

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate?
The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate (CID 131719032) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate.
What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate?
The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate is Nc1nc(C(=NOCF)C(=O)O)ns1.O.
What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate?
The InChIKey is LGBQQJBZPKBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN4O3S.H2O/c6-1-13-9-2(4(11)12)3-8-5(7)14-10-3;/h1H2,(H,11,12)(H2,7,8,10);1H2.
What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate?
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate has a molecular weight of 238.20 g/mol, XLogP of -0.97, 4 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-(fluoromethoxyimino)acetic acid;hydrate is sourced from PubChem (CID 131719032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).