(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

C13H19N3O5S — CID 89088879

IUPAC(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
SMILESCc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1
InChIInChI=1S/C13H19N3O5S/c1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4/h1-6H3,(H,17,18)/b15-8-
InChIKeyMPJNTNPXYYIJSD-NVNXTCNLSA-N
MW329.38 g/mol
LogP1.77
Rot. Bonds5

About (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

(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 (PubChem CID 89088879) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89088879
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name(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
SMILESCc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1
InChIInChI=1S/C13H19N3O5S/c1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4/h1-6H3,(H,17,18)/b15-8-
InChIKeyMPJNTNPXYYIJSD-NVNXTCNLSA-N
XLogP1.77
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
CID 86743943
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
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
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676
(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(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;hydrochloride
CID 172974387
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 59731512
CID 172983538
CID 172983538
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid
CID 19746669
[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino] (6S)-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87984567
2-[(Z)-[carboxy-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]methylidene]amino]oxy-2-methylpropanoic acid
CID 172917238

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1.
What is the InChIKey of (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?
The InChIKey is MPJNTNPXYYIJSD-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4/h1-6H3,(H,17,18)/b15-8-.
What are the key properties of (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?
(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 has a molecular weight of 329.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89088879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).