3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid

C7H8N4O4S — CID 173411363

IUPAC3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
SMILESNc1nc(/C(C=O)=N\OCCC(=O)O)ns1
InChIInChI=1S/C7H8N4O4S/c8-7-9-6(11-16-7)4(3-12)10-15-2-1-5(13)14/h3H,1-2H2,(H,13,14)(H2,8,9,11)/b10-4-
InChIKeyYWIMGRQDJCLUDM-WMZJFQQLSA-N
MW244.23 g/mol
LogP-0.49
Rot. Bonds6

About 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid

3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 173411363) has the molecular formula C7H8N4O4S and a molecular weight of 244.23 g/mol. Its IUPAC name is 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
PubChem CID173411363
Molecular FormulaC7H8N4O4S
Molecular Weight244.23 g/mol
Exact Mass244.03
IUPAC Name3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
SMILESNc1nc(/C(C=O)=N\OCCC(=O)O)ns1
InChIInChI=1S/C7H8N4O4S/c8-7-9-6(11-16-7)4(3-12)10-15-2-1-5(13)14/h3H,1-2H2,(H,13,14)(H2,8,9,11)/b10-4-
InChIKeyYWIMGRQDJCLUDM-WMZJFQQLSA-N
XLogP-0.49
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 18640128
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetaldehyde
CID 173377652
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-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
CID 139612213
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-(2,2-difluoroethoxyimino)acetic acid
CID 54451404
methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-propoxyiminoacetaldehyde
CID 173351801
(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid
CID 138517478
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-ethyliminoacetic acid
CID 91057272

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid (CID 173411363) is 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid is Nc1nc(/C(C=O)=N\OCCC(=O)O)ns1.
What is the InChIKey of 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid?
The InChIKey is YWIMGRQDJCLUDM-WMZJFQQLSA-N. The full InChI is InChI=1S/C7H8N4O4S/c8-7-9-6(11-16-7)4(3-12)10-15-2-1-5(13)14/h3H,1-2H2,(H,13,14)(H2,8,9,11)/b10-4-.
What are the key properties of 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid?
3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 244.23 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 173411363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).