tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate

C16H25N3O7S2 — CID 173336432

IUPACtert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCC(OC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)S(C)(=O)=O
InChIInChI=1S/C16H25N3O7S2/c1-9(28(7,22)23)24-12(20)11(10-8-27-14(17)18-10)19-26-16(5,6)13(21)25-15(2,3)4/h8-9H,1-7H3,(H2,17,18)
InChIKeyHXFSQJBEZCJUBA-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.50
Rot. Bonds7

About tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 173336432) has the molecular formula C16H25N3O7S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate
PubChem CID173336432
Molecular FormulaC16H25N3O7S2
Molecular Weight435.52 g/mol
Exact Mass435.11
IUPAC Nametert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCC(OC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)S(C)(=O)=O
InChIInChI=1S/C16H25N3O7S2/c1-9(28(7,22)23)24-12(20)11(10-8-27-14(17)18-10)19-26-16(5,6)13(21)25-15(2,3)4/h8-9H,1-7H3,(H2,17,18)
InChIKeyHXFSQJBEZCJUBA-UHFFFAOYSA-N
XLogP1.50
TPSA147.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate
CID 138115318
1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
CID 173336450
(2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid
CID 172973209
tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 172934825
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 91084153
tert-butyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 139025061
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
(2S,3S)-3-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 86741371
2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoic acid
CID 10075722
2-[[2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(sulfoamino)butanoic acid
CID 57369235
2-(2-acetyloxyethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88600908
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate
CID 173336430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 173336432) is tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(OC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The InChIKey is HXFSQJBEZCJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O7S2/c1-9(28(7,22)23)24-12(20)11(10-8-27-14(17)18-10)19-26-16(5,6)13(21)25-15(2,3)4/h8-9H,1-7H3,(H2,17,18).
What are the key properties of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 435.52 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 173336432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).