ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate

C11H14N4O4S — CID 54184556

IUPACethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate
SMILESCCOC(=O)C(=NOC1CCNC1=O)c1csc(N)n1
InChIInChI=1S/C11H14N4O4S/c1-2-18-10(17)8(6-5-20-11(12)14-6)15-19-7-3-4-13-9(7)16/h5,7H,2-4H2,1H3,(H2,12,14)(H,13,16)
InChIKeyPEEKKHRBATVLBD-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.10
Rot. Bonds5

About ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate

ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate (PubChem CID 54184556) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate
PubChem CID54184556
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Nameethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate
SMILESCCOC(=O)C(=NOC1CCNC1=O)c1csc(N)n1
InChIInChI=1S/C11H14N4O4S/c1-2-18-10(17)8(6-5-20-11(12)14-6)15-19-7-3-4-13-9(7)16/h5,7H,2-4H2,1H3,(H2,12,14)(H,13,16)
InChIKeyPEEKKHRBATVLBD-UHFFFAOYSA-N
XLogP-0.10
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate
CID 86742632
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetamide
CID 88723461
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid
CID 86742631
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
CID 54412970
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 54555379
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxycyclohexyl)oxyiminoacetate
CID 88627014
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
CID 88627821
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
CID 139712776
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate?
The IUPAC name of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate (CID 54184556) is ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate.
What is the SMILES notation for ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate?
The canonical SMILES for ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate is CCOC(=O)C(=NOC1CCNC1=O)c1csc(N)n1.
What is the InChIKey of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate?
The InChIKey is PEEKKHRBATVLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-2-18-10(17)8(6-5-20-11(12)14-6)15-19-7-3-4-13-9(7)16/h5,7H,2-4H2,1H3,(H2,12,14)(H,13,16).
What are the key properties of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate?
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate has a molecular weight of 298.32 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate is sourced from PubChem (CID 54184556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).