tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate

C12H14ClN3O5S — CID 57266732

IUPACtert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
SMILESCC(C)(C)OC(=O)CON=C(C=O)c1nc(NC=O)sc1Cl
InChIInChI=1S/C12H14ClN3O5S/c1-12(2,3)21-8(19)5-20-16-7(4-17)9-10(13)22-11(15-9)14-6-18/h4,6H,5H2,1-3H3,(H,14,15,18)
InChIKeyUETPLEWYUCSNIY-UHFFFAOYSA-N
MW347.78 g/mol
LogP1.63
Rot. Bonds7

About tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate

tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate (PubChem CID 57266732) has the molecular formula C12H14ClN3O5S and a molecular weight of 347.78 g/mol. Its IUPAC name is tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
PubChem CID57266732
Molecular FormulaC12H14ClN3O5S
Molecular Weight347.78 g/mol
Exact Mass347.03
IUPAC Nametert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
SMILESCC(C)(C)OC(=O)CON=C(C=O)c1nc(NC=O)sc1Cl
InChIInChI=1S/C12H14ClN3O5S/c1-12(2,3)21-8(19)5-20-16-7(4-17)9-10(13)22-11(15-9)14-6-18/h4,6H,5H2,1-3H3,(H,14,15,18)
InChIKeyUETPLEWYUCSNIY-UHFFFAOYSA-N
XLogP1.63
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid
CID 88752945
(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54010365
(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88615896
2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid
CID 54046103
tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
CID 89084735
methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
(6R)-7-[[(2Z)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88719460
2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
CID 19790220
tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
CID 173419124
(4-nitrophenyl)methyl (6S)-3-chloro-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54496139
(4-nitrophenyl)methyl (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88615978
(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-propoxyiminoacetaldehyde
CID 173351801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
The IUPAC name of tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate (CID 57266732) is tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
The canonical SMILES for tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate is CC(C)(C)OC(=O)CON=C(C=O)c1nc(NC=O)sc1Cl.
What is the InChIKey of tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
The InChIKey is UETPLEWYUCSNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5S/c1-12(2,3)21-8(19)5-20-16-7(4-17)9-10(13)22-11(15-9)14-6-18/h4,6H,5H2,1-3H3,(H,14,15,18).
What are the key properties of tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate has a molecular weight of 347.78 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 57266732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).