tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate

C19H23N3O5S2 — CID 138115318

IUPACtert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)Oc1ccccc1S)c1csc(N)n1
InChIInChI=1S/C19H23N3O5S2/c1-18(2,3)26-16(24)19(4,5)27-22-14(11-10-29-17(20)21-11)15(23)25-12-8-6-7-9-13(12)28/h6-10,28H,1-5H3,(H2,20,21)
InChIKeySUVNXTGKXAXSIV-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate (PubChem CID 138115318) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate
PubChem CID138115318
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Nametert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)Oc1ccccc1S)c1csc(N)n1
InChIInChI=1S/C19H23N3O5S2/c1-18(2,3)26-16(24)19(4,5)27-22-14(11-10-29-17(20)21-11)15(23)25-12-8-6-7-9-13(12)28/h6-10,28H,1-5H3,(H2,20,21)
InChIKeySUVNXTGKXAXSIV-UHFFFAOYSA-N
XLogP3.46
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(1-methylsulfonylethoxy)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173336432
(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
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
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)-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
(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-trityloxyiminoethanethioic S-acid
CID 19043530
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(1-phenylsulfanylethoxy)ethylidene]amino]oxypropanoate
CID 173336430
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate (CID 138115318) is tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)Oc1ccccc1S)c1csc(N)n1.
What is the InChIKey of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate?
The InChIKey is SUVNXTGKXAXSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-18(2,3)26-16(24)19(4,5)27-22-14(11-10-29-17(20)21-11)15(23)25-12-8-6-7-9-13(12)28/h6-10,28H,1-5H3,(H2,20,21).
What are the key properties of tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate?
tert-butyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 437.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 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-(2-sulfanylphenoxy)ethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 138115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).