ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate

C8H13N3O3S — CID 72645880

IUPACethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate
SMILESCCOC(=O)C(=NOC)C1CSC(N)=N1
InChIInChI=1S/C8H13N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h5H,3-4H2,1-2H3,(H2,9,10)
InChIKeyOCGXOPLXEGRHKT-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.02
Rot. Bonds4

About ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate

ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate (PubChem CID 72645880) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate
PubChem CID72645880
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Nameethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate
SMILESCCOC(=O)C(=NOC)C1CSC(N)=N1
InChIInChI=1S/C8H13N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h5H,3-4H2,1-2H3,(H2,9,10)
InChIKeyOCGXOPLXEGRHKT-UHFFFAOYSA-N
XLogP-0.02
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
The IUPAC name of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate (CID 72645880) is ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate.
What is the SMILES notation for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
The canonical SMILES for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate is CCOC(=O)C(=NOC)C1CSC(N)=N1.
What is the InChIKey of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
The InChIKey is OCGXOPLXEGRHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h5H,3-4H2,1-2H3,(H2,9,10).
What are the key properties of ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate has a molecular weight of 231.28 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetate is sourced from PubChem (CID 72645880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).