2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid

C7H6N4O3S — CID 54294179

IUPAC2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
SMILESC#CCON=C(C(=O)O)c1nsc(N)n1
InChIInChI=1S/C7H6N4O3S/c1-2-3-14-10-4(6(12)13)5-9-7(8)15-11-5/h1H,3H2,(H,12,13)(H2,8,9,11)
InChIKeyRZPVDLOPOFEDGV-UHFFFAOYSA-N
MW226.22 g/mol
LogP-0.44
Rot. Bonds4

About 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid (PubChem CID 54294179) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid.

Molecular Properties

Compound Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
PubChem CID54294179
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
SMILESC#CCON=C(C(=O)O)c1nsc(N)n1
InChIInChI=1S/C7H6N4O3S/c1-2-3-14-10-4(6(12)13)5-9-7(8)15-11-5/h1H,3H2,(H,12,13)(H2,8,9,11)
InChIKeyRZPVDLOPOFEDGV-UHFFFAOYSA-N
XLogP-0.44
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-(2,2-difluoroethoxyimino)acetic acid
CID 54451404
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
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate
CID 72729002
3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
CID 173411363

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid?
The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid (CID 54294179) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid.
What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid?
The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid is C#CCON=C(C(=O)O)c1nsc(N)n1.
What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid?
The InChIKey is RZPVDLOPOFEDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c1-2-3-14-10-4(6(12)13)5-9-7(8)15-11-5/h1H,3H2,(H,12,13)(H2,8,9,11).
What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid?
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid has a molecular weight of 226.22 g/mol, XLogP of -0.44, 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-prop-2-ynoxyiminoacetic acid is sourced from PubChem (CID 54294179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).