ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate

C7H9N3O3S — CID 6401017

IUPACethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N/O)c1csc(N)n1
InChIInChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5+
InChIKeyBTEPYCPXBCCSDL-BJMVGYQFSA-N
MW215.23 g/mol
LogP0.47
Rot. Bonds3

About ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate

ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate (PubChem CID 6401017) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
PubChem CID6401017
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Nameethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N/O)c1csc(N)n1
InChIInChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5+
InChIKeyBTEPYCPXBCCSDL-BJMVGYQFSA-N
XLogP0.47
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyiminoacetate?
The IUPAC name of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate (CID 6401017) is ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate is CCOC(=O)/C(=N/O)c1csc(N)n1.
What is the InChIKey of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
The InChIKey is BTEPYCPXBCCSDL-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5+.
What are the key properties of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate has a molecular weight of 215.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate is sourced from PubChem (CID 6401017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).