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

C10H16N4O3S — CID 139612213

IUPAC2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
SMILESCCCCCCON=C(C(=O)O)c1nsc(N)n1
InChIInChI=1S/C10H16N4O3S/c1-2-3-4-5-6-17-13-7(9(15)16)8-12-10(11)18-14-8/h2-6H2,1H3,(H,15,16)(H2,11,12,14)
InChIKeyBXFBVTHMJOEAKN-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.51
Rot. Bonds8

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

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid (PubChem CID 139612213) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid.

Molecular Properties

Compound Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
PubChem CID139612213
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
SMILESCCCCCCON=C(C(=O)O)c1nsc(N)n1
InChIInChI=1S/C10H16N4O3S/c1-2-3-4-5-6-17-13-7(9(15)16)8-12-10(11)18-14-8/h2-6H2,1H3,(H,15,16)(H2,11,12,14)
InChIKeyBXFBVTHMJOEAKN-UHFFFAOYSA-N
XLogP1.51
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.51
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'}

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Related Compounds

(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676
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-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid
CID 88765407
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetic acid
CID 54111164
2-[[2-amino-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 54419439
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
CID 173411363
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetic acid
CID 54314875
2-decoxyguanidine
CID 154161085
2-dodecoxyguanidine
CID 158305776

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid?
The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid (CID 139612213) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid.
What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid?
The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid is CCCCCCON=C(C(=O)O)c1nsc(N)n1.
What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid?
The InChIKey is BXFBVTHMJOEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-2-3-4-5-6-17-13-7(9(15)16)8-12-10(11)18-14-8/h2-6H2,1H3,(H,15,16)(H2,11,12,14).
What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid?
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid has a molecular weight of 272.33 g/mol, XLogP of 1.51, 8 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-hexoxyiminoacetic acid is sourced from PubChem (CID 139612213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).