ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate

C11H14N4O4S — CID 86742632

IUPACethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate
SMILESCCOC(=O)/C(=N/O[C@H]1CCNC1=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)/b15-8+/t7-/m0/s1
InChIKeyPEEKKHRBATVLBD-XGZFIBNXSA-N
MW298.32 g/mol
LogP-0.10
Rot. Bonds5

About ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate

ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate (PubChem CID 86742632) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate
PubChem CID86742632
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Nameethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate
SMILESCCOC(=O)/C(=N/O[C@H]1CCNC1=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)/b15-8+/t7-/m0/s1
InChIKeyPEEKKHRBATVLBD-XGZFIBNXSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate?
The IUPAC name of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate (CID 86742632) is ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate is CCOC(=O)/C(=N/O[C@H]1CCNC1=O)c1csc(N)n1.
What is the InChIKey of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate?
The InChIKey is PEEKKHRBATVLBD-XGZFIBNXSA-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)/b15-8+/t7-/m0/s1.
What are the key properties of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate?
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-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 (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate is sourced from PubChem (CID 86742632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).