methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate

C8H8N4O5S — CID 173411436

IUPACmethyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
SMILESCOC(=O)CO/N=C(\C=O)c1nsc(NC=O)n1
InChIInChI=1S/C8H8N4O5S/c1-16-6(15)3-17-11-5(2-13)7-10-8(9-4-14)18-12-7/h2,4H,3H2,1H3,(H,9,10,12,14)/b11-5+
InChIKeyZJWRYESKWBHHBS-VZUCSPMQSA-N
MW272.24 g/mol
LogP-0.80
Rot. Bonds7

About methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate

methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate (PubChem CID 173411436) has the molecular formula C8H8N4O5S and a molecular weight of 272.24 g/mol. Its IUPAC name is methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
PubChem CID173411436
Molecular FormulaC8H8N4O5S
Molecular Weight272.24 g/mol
Exact Mass272.02
IUPAC Namemethyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
SMILESCOC(=O)CO/N=C(\C=O)c1nsc(NC=O)n1
InChIInChI=1S/C8H8N4O5S/c1-16-6(15)3-17-11-5(2-13)7-10-8(9-4-14)18-12-7/h2,4H,3H2,1H3,(H,9,10,12,14)/b11-5+
InChIKeyZJWRYESKWBHHBS-VZUCSPMQSA-N
XLogP-0.80
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate?
The IUPAC name of methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate (CID 173411436) is methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate.
What is the SMILES notation for methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate?
The canonical SMILES for methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate is COC(=O)CO/N=C(\C=O)c1nsc(NC=O)n1.
What is the InChIKey of methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate?
The InChIKey is ZJWRYESKWBHHBS-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H8N4O5S/c1-16-6(15)3-17-11-5(2-13)7-10-8(9-4-14)18-12-7/h2,4H,3H2,1H3,(H,9,10,12,14)/b11-5+.
What are the key properties of methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate?
methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate has a molecular weight of 272.24 g/mol, XLogP of -0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 173411436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).