(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid

C12H20N4O3S — CID 90453676

IUPAC(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
SMILESCCCCCC(C)(C)O/N=C(\C(=O)O)c1nsc(N)n1
InChIInChI=1S/C12H20N4O3S/c1-4-5-6-7-12(2,3)19-15-8(10(17)18)9-14-11(13)20-16-9/h4-7H2,1-3H3,(H,17,18)(H2,13,14,16)/b15-8-
InChIKeyVUOKWJLGQQPBQJ-NVNXTCNLSA-N
MW300.38 g/mol
LogP2.28
Rot. Bonds8

About (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid

(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid (PubChem CID 90453676) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
PubChem CID90453676
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
SMILESCCCCCC(C)(C)O/N=C(\C(=O)O)c1nsc(N)n1
InChIInChI=1S/C12H20N4O3S/c1-4-5-6-7-12(2,3)19-15-8(10(17)18)9-14-11(13)20-16-9/h4-7H2,1-3H3,(H,17,18)(H2,13,14,16)/b15-8-
InChIKeyVUOKWJLGQQPBQJ-NVNXTCNLSA-N
XLogP2.28
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.28
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

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
CID 139612213
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
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
tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
CID 86743943
(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid
CID 89088879
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 18640128
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methylidenephosphanylmethylimino)acetate
CID 91610042
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 167171388

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid?
The IUPAC name of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid (CID 90453676) is (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid.
What is the SMILES notation for (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid?
The canonical SMILES for (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid is CCCCCC(C)(C)O/N=C(\C(=O)O)c1nsc(N)n1.
What is the InChIKey of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid?
The InChIKey is VUOKWJLGQQPBQJ-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-5-6-7-12(2,3)19-15-8(10(17)18)9-14-11(13)20-16-9/h4-7H2,1-3H3,(H,17,18)(H2,13,14,16)/b15-8-.
What are the key properties of (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid?
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid has a molecular weight of 300.38 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid is sourced from PubChem (CID 90453676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).