ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate

C9H11N3O4S — CID 11777216

IUPACethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate
SMILESCCOC(=O)/C(=N\OC)C(=O)c1csc(N)n1
InChIInChI=1S/C9H11N3O4S/c1-3-16-8(14)6(12-15-2)7(13)5-4-17-9(10)11-5/h4H,3H2,1-2H3,(H2,10,11)/b12-6-
InChIKeyYKZDFOABQRAUAQ-SDQBBNPISA-N
MW257.27 g/mol
LogP0.47
Rot. Bonds5

About ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate

ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate (PubChem CID 11777216) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate
PubChem CID11777216
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Nameethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate
SMILESCCOC(=O)/C(=N\OC)C(=O)c1csc(N)n1
InChIInChI=1S/C9H11N3O4S/c1-3-16-8(14)6(12-15-2)7(13)5-4-17-9(10)11-5/h4H,3H2,1-2H3,(H2,10,11)/b12-6-
InChIKeyYKZDFOABQRAUAQ-SDQBBNPISA-N
XLogP0.47
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
CID 139712776
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 53423102
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850
bromo 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 174309981
2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
CID 15053527
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 54555379
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate?
The IUPAC name of ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate (CID 11777216) is ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate.
What is the SMILES notation for ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate?
The canonical SMILES for ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate is CCOC(=O)/C(=N\OC)C(=O)c1csc(N)n1.
What is the InChIKey of ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate?
The InChIKey is YKZDFOABQRAUAQ-SDQBBNPISA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-3-16-8(14)6(12-15-2)7(13)5-4-17-9(10)11-5/h4H,3H2,1-2H3,(H2,10,11)/b12-6-.
What are the key properties of ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate?
ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate has a molecular weight of 257.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate is sourced from PubChem (CID 11777216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).