tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate

C20H25N3O5S2 — CID 173336430

IUPACtert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate
SMILESCC(OC(=O)C(=NOC(C)C(=O)OC(C)(C)C)c1csc(N)n1)Sc1ccccc1
InChIInChI=1S/C20H25N3O5S2/c1-12(17(24)27-20(3,4)5)28-23-16(15-11-29-19(21)22-15)18(25)26-13(2)30-14-9-7-6-8-10-14/h6-13H,1-5H3,(H2,21,22)
InChIKeyZNSUAYAFDXSFIX-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.86
Rot. Bonds8

About tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate

tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate (PubChem CID 173336430) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate
PubChem CID173336430
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Nametert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate
SMILESCC(OC(=O)C(=NOC(C)C(=O)OC(C)(C)C)c1csc(N)n1)Sc1ccccc1
InChIInChI=1S/C20H25N3O5S2/c1-12(17(24)27-20(3,4)5)28-23-16(15-11-29-19(21)22-15)18(25)26-13(2)30-14-9-7-6-8-10-14/h6-13H,1-5H3,(H2,21,22)
InChIKeyZNSUAYAFDXSFIX-UHFFFAOYSA-N
XLogP3.86
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173336432
1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
CID 173336450
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate
CID 138115318
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
ethyl 2-[(Z)-[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoate
CID 173401753
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
N-(2-aminoacetyl)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-phenylacetamide
CID 54318882
tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173407476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate?
The IUPAC name of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate (CID 173336430) is tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate.
What is the SMILES notation for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate?
The canonical SMILES for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate is CC(OC(=O)C(=NOC(C)C(=O)OC(C)(C)C)c1csc(N)n1)Sc1ccccc1.
What is the InChIKey of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate?
The InChIKey is ZNSUAYAFDXSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-12(17(24)27-20(3,4)5)28-23-16(15-11-29-19(21)22-15)18(25)26-13(2)30-14-9-7-6-8-10-14/h6-13H,1-5H3,(H2,21,22).
What are the key properties of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate?
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate has a molecular weight of 451.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate is sourced from PubChem (CID 173336430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).